methyl N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;methyl N-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;1-methyl-3-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;1-methyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea

C112H122N18O6 — CID 158532271

IUPACmethyl N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;methyl N-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;1-methyl-3-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;1-methyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(C2=CCc3ncc(-c4ccc(CN5CCN(C)CC5)cc4)cc32)cc1.CNC(=O)Nc1cccc(C2=CCc3ncc(-c4ccc(CN5CCN(C)CC5)cc4)cc32)c1.COC(=O)Nc1ccc(C2=CCc3ncc(-c4ccc(CN5CCN(C)CC5)cc4)cc32)cc1.COC(=O)Nc1cccc(C2=CCc3ncc(-c4ccc(CN5CCN(C)CC5)cc4)cc32)c1
InChIInChI=1S/2C28H31N5O.2C28H30N4O2/c1-29-28(34)31-24-9-7-22(8-10-24)25-11-12-27-26(25)17-23(18-30-27)21-5-3-20(4-6-21)19-33-15-13-32(2)14-16-33;1-29-28(34)31-24-5-3-4-22(16-24)25-10-11-27-26(25)17-23(18-30-27)21-8-6-20(7-9-21)19-33-14-12-32(2)13-15-33;1-31-13-15-32(16-14-31)19-20-3-5-21(6-4-20)23-17-26-25(11-12-27(26)29-18-23)22-7-9-24(10-8-22)30-28(33)34-2;1-31-12-14-32(15-13-31)19-20-6-8-21(9-7-20)23-17-26-25(10-11-27(26)29-18-23)22-4-3-5-24(16-22)30-28(33)34-2/h3-11,17-18H,12-16,19H2,1-2H3,(H2,29,31,34);3-10,16-18H,11-15,19H2,1-2H3,(H2,29,31,34);3-11,17-18H,12-16,19H2,1-2H3,(H,30,33);3-10,16-18H,11-15,19H2,1-2H3,(H,30,33)
InChIKeyHNNAWMJFCLZVRZ-UHFFFAOYSA-N
MW1816.33 g/mol
LogP17.79
Rot. Bonds20

About methyl N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;methyl N-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;1-methyl-3-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;1-methyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea

methyl N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;methyl N-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;1-methyl-3-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;1-methyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea (PubChem CID 158532271) has the molecular formula C112H122N18O6 and a molecular weight of 1816.33 g/mol. Its IUPAC name is methyl N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;methyl N-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;1-methyl-3-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;1-methyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea.

Molecular Properties

Compound Namemethyl N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;methyl N-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;1-methyl-3-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;1-methyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea
PubChem CID158532271
Molecular FormulaC112H122N18O6
Molecular Weight1816.33 g/mol
Exact Mass1814.98
IUPAC Namemethyl N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;methyl N-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;1-methyl-3-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;1-methyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(C2=CCc3ncc(-c4ccc(CN5CCN(C)CC5)cc4)cc32)cc1.CNC(=O)Nc1cccc(C2=CCc3ncc(-c4ccc(CN5CCN(C)CC5)cc4)cc32)c1.COC(=O)Nc1ccc(C2=CCc3ncc(-c4ccc(CN5CCN(C)CC5)cc4)cc32)cc1.COC(=O)Nc1cccc(C2=CCc3ncc(-c4ccc(CN5CCN(C)CC5)cc4)cc32)c1
InChIInChI=1S/2C28H31N5O.2C28H30N4O2/c1-29-28(34)31-24-9-7-22(8-10-24)25-11-12-27-26(25)17-23(18-30-27)21-5-3-20(4-6-21)19-33-15-13-32(2)14-16-33;1-29-28(34)31-24-5-3-4-22(16-24)25-10-11-27-26(25)17-23(18-30-27)21-8-6-20(7-9-21)19-33-14-12-32(2)13-15-33;1-31-13-15-32(16-14-31)19-20-3-5-21(6-4-20)23-17-26-25(11-12-27(26)29-18-23)22-7-9-24(10-8-22)30-28(33)34-2;1-31-12-14-32(15-13-31)19-20-6-8-21(9-7-20)23-17-26-25(10-11-27(26)29-18-23)22-4-3-5-24(16-22)30-28(33)34-2/h3-11,17-18H,12-16,19H2,1-2H3,(H2,29,31,34);3-10,16-18H,11-15,19H2,1-2H3,(H2,29,31,34);3-11,17-18H,12-16,19H2,1-2H3,(H,30,33);3-10,16-18H,11-15,19H2,1-2H3,(H,30,33)
InChIKeyHNNAWMJFCLZVRZ-UHFFFAOYSA-N
XLogP17.79
TPSA236.40 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001816.33
LogP ≤ 517.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze methyl N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;methyl N-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;1-methyl-3-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;1-methyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;methyl N-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;1-methyl-3-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;1-methyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea?
The IUPAC name of methyl N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;methyl N-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;1-methyl-3-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;1-methyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea (CID 158532271) is methyl N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;methyl N-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;1-methyl-3-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;1-methyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea.
What is the SMILES notation for methyl N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;methyl N-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;1-methyl-3-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;1-methyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea?
The canonical SMILES for methyl N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;methyl N-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;1-methyl-3-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;1-methyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea is CNC(=O)Nc1ccc(C2=CCc3ncc(-c4ccc(CN5CCN(C)CC5)cc4)cc32)cc1.CNC(=O)Nc1cccc(C2=CCc3ncc(-c4ccc(CN5CCN(C)CC5)cc4)cc32)c1.COC(=O)Nc1ccc(C2=CCc3ncc(-c4ccc(CN5CCN(C)CC5)cc4)cc32)cc1.COC(=O)Nc1cccc(C2=CCc3ncc(-c4ccc(CN5CCN(C)CC5)cc4)cc32)c1.
What is the InChIKey of methyl N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;methyl N-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;1-methyl-3-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;1-methyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea?
The InChIKey is HNNAWMJFCLZVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H31N5O.2C28H30N4O2/c1-29-28(34)31-24-9-7-22(8-10-24)25-11-12-27-26(25)17-23(18-30-27)21-5-3-20(4-6-21)19-33-15-13-32(2)14-16-33;1-29-28(34)31-24-5-3-4-22(16-24)25-10-11-27-26(25)17-23(18-30-27)21-8-6-20(7-9-21)19-33-14-12-32(2)13-15-33;1-31-13-15-32(16-14-31)19-20-3-5-21(6-4-20)23-17-26-25(11-12-27(26)29-18-23)22-7-9-24(10-8-22)30-28(33)34-2;1-31-12-14-32(15-13-31)19-20-6-8-21(9-7-20)23-17-26-25(10-11-27(26)29-18-23)22-4-3-5-24(16-22)30-28(33)34-2/h3-11,17-18H,12-16,19H2,1-2H3,(H2,29,31,34);3-10,16-18H,11-15,19H2,1-2H3,(H2,29,31,34);3-11,17-18H,12-16,19H2,1-2H3,(H,30,33);3-10,16-18H,11-15,19H2,1-2H3,(H,30,33).
What are the key properties of methyl N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;methyl N-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;1-methyl-3-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;1-methyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea?
methyl N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;methyl N-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;1-methyl-3-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;1-methyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea has a molecular weight of 1816.33 g/mol, XLogP of 17.79, 20 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;methyl N-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]carbamate;1-methyl-3-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;1-methyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea is sourced from PubChem (CID 158532271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).