N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-4-phenylpiperazine-1-carboxamide

C28H29ClN8O — CID 70965110

IUPACN-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-4-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccc2cc1CCC1C=NC=C(C1)Nc1ncc(Cl)c(n1)N2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H29ClN8O/c29-24-18-31-27-33-22-14-19(16-30-17-22)6-7-20-15-21(32-26(24)35-27)8-9-25(20)34-28(38)37-12-10-36(11-13-37)23-4-2-1-3-5-23/h1-5,8-9,15-19H,6-7,10-14H2,(H,34,38)(H2,31,32,33,35)
InChIKeyWQZDVSWALGQTAQ-UHFFFAOYSA-N
MW529.05 g/mol
LogP5.52
Rot. Bonds2

About N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-4-phenylpiperazine-1-carboxamide

N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-4-phenylpiperazine-1-carboxamide (PubChem CID 70965110) has the molecular formula C28H29ClN8O and a molecular weight of 529.05 g/mol. Its IUPAC name is N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-4-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-4-phenylpiperazine-1-carboxamide
PubChem CID70965110
Molecular FormulaC28H29ClN8O
Molecular Weight529.05 g/mol
Exact Mass528.22
IUPAC NameN-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-4-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccc2cc1CCC1C=NC=C(C1)Nc1ncc(Cl)c(n1)N2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H29ClN8O/c29-24-18-31-27-33-22-14-19(16-30-17-22)6-7-20-15-21(32-26(24)35-27)8-9-25(20)34-28(38)37-12-10-36(11-13-37)23-4-2-1-3-5-23/h1-5,8-9,15-19H,6-7,10-14H2,(H,34,38)(H2,31,32,33,35)
InChIKeyWQZDVSWALGQTAQ-UHFFFAOYSA-N
XLogP5.52
TPSA97.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.05
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-4-phenylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-4-phenylpiperazine-1-carboxamide?
The IUPAC name of N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-4-phenylpiperazine-1-carboxamide (CID 70965110) is N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-4-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-4-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-4-phenylpiperazine-1-carboxamide is O=C(Nc1ccc2cc1CCC1C=NC=C(C1)Nc1ncc(Cl)c(n1)N2)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-4-phenylpiperazine-1-carboxamide?
The InChIKey is WQZDVSWALGQTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN8O/c29-24-18-31-27-33-22-14-19(16-30-17-22)6-7-20-15-21(32-26(24)35-27)8-9-25(20)34-28(38)37-12-10-36(11-13-37)23-4-2-1-3-5-23/h1-5,8-9,15-19H,6-7,10-14H2,(H,34,38)(H2,31,32,33,35).
What are the key properties of N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-4-phenylpiperazine-1-carboxamide?
N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-4-phenylpiperazine-1-carboxamide has a molecular weight of 529.05 g/mol, XLogP of 5.52, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-4-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 70965110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).