N-benzyl-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]pyridin-2-amine

C33H33ClN4O2S — CID 59677511

IUPACN-benzyl-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]pyridin-2-amine
SMILESCS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CN(Cc3ccccc3)c3ccccn3)c3cccnc32)CC1
InChIInChI=1S/C33H33ClN4O2S/c1-41(39,40)38-18-14-25(15-19-38)32-29-13-12-28(34)21-26(29)20-27(30-10-7-17-36-33(30)32)23-37(31-11-5-6-16-35-31)22-24-8-3-2-4-9-24/h2-13,16-17,20-21,25,32H,14-15,18-19,22-23H2,1H3
InChIKeySHBKFTPSAMRLOJ-UHFFFAOYSA-N
MW585.17 g/mol
LogP6.49
Rot. Bonds7

About N-benzyl-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]pyridin-2-amine

N-benzyl-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]pyridin-2-amine (PubChem CID 59677511) has the molecular formula C33H33ClN4O2S and a molecular weight of 585.17 g/mol. Its IUPAC name is N-benzyl-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]pyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-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]pyridin-2-amine
PubChem CID59677511
Molecular FormulaC33H33ClN4O2S
Molecular Weight585.17 g/mol
Exact Mass584.20
IUPAC NameN-benzyl-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]pyridin-2-amine
SMILESCS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CN(Cc3ccccc3)c3ccccn3)c3cccnc32)CC1
InChIInChI=1S/C33H33ClN4O2S/c1-41(39,40)38-18-14-25(15-19-38)32-29-13-12-28(34)21-26(29)20-27(30-10-7-17-36-33(30)32)23-37(31-11-5-6-16-35-31)22-24-8-3-2-4-9-24/h2-13,16-17,20-21,25,32H,14-15,18-19,22-23H2,1H3
InChIKeySHBKFTPSAMRLOJ-UHFFFAOYSA-N
XLogP6.49
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.17
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-benzyl-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]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-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]pyridin-2-amine?
The IUPAC name of N-benzyl-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]pyridin-2-amine (CID 59677511) is N-benzyl-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]pyridin-2-amine.
What is the SMILES notation for N-benzyl-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]pyridin-2-amine?
The canonical SMILES for N-benzyl-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]pyridin-2-amine is CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CN(Cc3ccccc3)c3ccccn3)c3cccnc32)CC1.
What is the InChIKey of N-benzyl-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]pyridin-2-amine?
The InChIKey is SHBKFTPSAMRLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN4O2S/c1-41(39,40)38-18-14-25(15-19-38)32-29-13-12-28(34)21-26(29)20-27(30-10-7-17-36-33(30)32)23-37(31-11-5-6-16-35-31)22-24-8-3-2-4-9-24/h2-13,16-17,20-21,25,32H,14-15,18-19,22-23H2,1H3.
What are the key properties of N-benzyl-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]pyridin-2-amine?
N-benzyl-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]pyridin-2-amine has a molecular weight of 585.17 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-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]pyridin-2-amine is sourced from PubChem (CID 59677511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).