N-[[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanamine

C33H36ClN5O2S — CID 59677366

IUPACN-[[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanamine
SMILESCn1cnc(CN(CC2=Cc3cc(Cl)ccc3C(C3CCN(S(C)(=O)=O)CC3)c3ncccc32)Cc2ccccc2)c1
InChIInChI=1S/C33H36ClN5O2S/c1-37-21-29(36-23-37)22-38(19-24-7-4-3-5-8-24)20-27-17-26-18-28(34)10-11-30(26)32(33-31(27)9-6-14-35-33)25-12-15-39(16-13-25)42(2,40)41/h3-11,14,17-18,21,23,25,32H,12-13,15-16,19-20,22H2,1-2H3
InChIKeyQFKZLFVDWFQWTB-UHFFFAOYSA-N
MW602.20 g/mol
LogP5.83
Rot. Bonds8

About N-[[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanamine

N-[[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanamine (PubChem CID 59677366) has the molecular formula C33H36ClN5O2S and a molecular weight of 602.20 g/mol. Its IUPAC name is N-[[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanamine
PubChem CID59677366
Molecular FormulaC33H36ClN5O2S
Molecular Weight602.20 g/mol
Exact Mass601.23
IUPAC NameN-[[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanamine
SMILESCn1cnc(CN(CC2=Cc3cc(Cl)ccc3C(C3CCN(S(C)(=O)=O)CC3)c3ncccc32)Cc2ccccc2)c1
InChIInChI=1S/C33H36ClN5O2S/c1-37-21-29(36-23-37)22-38(19-24-7-4-3-5-8-24)20-27-17-26-18-28(34)10-11-30(26)32(33-31(27)9-6-14-35-33)25-12-15-39(16-13-25)42(2,40)41/h3-11,14,17-18,21,23,25,32H,12-13,15-16,19-20,22H2,1-2H3
InChIKeyQFKZLFVDWFQWTB-UHFFFAOYSA-N
XLogP5.83
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.20
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanamine?
The IUPAC name of N-[[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanamine (CID 59677366) is N-[[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanamine?
The canonical SMILES for N-[[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanamine is Cn1cnc(CN(CC2=Cc3cc(Cl)ccc3C(C3CCN(S(C)(=O)=O)CC3)c3ncccc32)Cc2ccccc2)c1.
What is the InChIKey of N-[[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanamine?
The InChIKey is QFKZLFVDWFQWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN5O2S/c1-37-21-29(36-23-37)22-38(19-24-7-4-3-5-8-24)20-27-17-26-18-28(34)10-11-30(26)32(33-31(27)9-6-14-35-33)25-12-15-39(16-13-25)42(2,40)41/h3-11,14,17-18,21,23,25,32H,12-13,15-16,19-20,22H2,1-2H3.
What are the key properties of N-[[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanamine?
N-[[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanamine has a molecular weight of 602.20 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanamine is sourced from PubChem (CID 59677366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).