6-chloro-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]pyridine-3-carboxamide

C22H18ClN7OS — CID 87589541

IUPAC6-chloro-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]pyridine-3-carboxamide
SMILESCNc1nc2nc(-c3ccc(CNC(=O)c4ccc(Cl)nc4)cc3)sc2c2c1ncn2C
InChIInChI=1S/C22H18ClN7OS/c1-24-19-16-17(30(2)11-27-16)18-20(28-19)29-22(32-18)13-5-3-12(4-6-13)9-26-21(31)14-7-8-15(23)25-10-14/h3-8,10-11H,9H2,1-2H3,(H,24,28)(H,26,31)
InChIKeyCKLCLZBEBQLJFN-UHFFFAOYSA-N
MW463.95 g/mol
LogP4.27
Rot. Bonds5

About 6-chloro-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]pyridine-3-carboxamide

6-chloro-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 87589541) has the molecular formula C22H18ClN7OS and a molecular weight of 463.95 g/mol. Its IUPAC name is 6-chloro-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]pyridine-3-carboxamide
PubChem CID87589541
Molecular FormulaC22H18ClN7OS
Molecular Weight463.95 g/mol
Exact Mass463.10
IUPAC Name6-chloro-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]pyridine-3-carboxamide
SMILESCNc1nc2nc(-c3ccc(CNC(=O)c4ccc(Cl)nc4)cc3)sc2c2c1ncn2C
InChIInChI=1S/C22H18ClN7OS/c1-24-19-16-17(30(2)11-27-16)18-20(28-19)29-22(32-18)13-5-3-12(4-6-13)9-26-21(31)14-7-8-15(23)25-10-14/h3-8,10-11H,9H2,1-2H3,(H,24,28)(H,26,31)
InChIKeyCKLCLZBEBQLJFN-UHFFFAOYSA-N
XLogP4.27
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.95
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-chloro-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]pyridine-3-carboxamide (CID 87589541) is 6-chloro-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]pyridine-3-carboxamide is CNc1nc2nc(-c3ccc(CNC(=O)c4ccc(Cl)nc4)cc3)sc2c2c1ncn2C.
What is the InChIKey of 6-chloro-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is CKLCLZBEBQLJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN7OS/c1-24-19-16-17(30(2)11-27-16)18-20(28-19)29-22(32-18)13-5-3-12(4-6-13)9-26-21(31)14-7-8-15(23)25-10-14/h3-8,10-11H,9H2,1-2H3,(H,24,28)(H,26,31).
What are the key properties of 6-chloro-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]pyridine-3-carboxamide?
6-chloro-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 463.95 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[4-[12-methyl-8-(methylamino)-3-thia-5,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 87589541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).