N-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-3-chlorobenzamide

C26H20ClN3O3 — CID 45483550

IUPACN-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-3-chlorobenzamide
SMILESCc1cccnc1N1C=C2C(=O)c3ccccc3O[C@H]2C=C1CNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C26H20ClN3O3/c1-16-6-5-11-28-25(16)30-15-21-23(33-22-10-3-2-9-20(22)24(21)31)13-19(30)14-29-26(32)17-7-4-8-18(27)12-17/h2-13,15,23H,14H2,1H3,(H,29,32)/t23-/m0/s1
InChIKeyIKGYQEIDKCVBBK-QHCPKHFHSA-N
MW457.92 g/mol
LogP4.71
Rot. Bonds4

About N-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-3-chlorobenzamide

N-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-3-chlorobenzamide (PubChem CID 45483550) has the molecular formula C26H20ClN3O3 and a molecular weight of 457.92 g/mol. Its IUPAC name is N-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-3-chlorobenzamide
PubChem CID45483550
Molecular FormulaC26H20ClN3O3
Molecular Weight457.92 g/mol
Exact Mass457.12
IUPAC NameN-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-3-chlorobenzamide
SMILESCc1cccnc1N1C=C2C(=O)c3ccccc3O[C@H]2C=C1CNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C26H20ClN3O3/c1-16-6-5-11-28-25(16)30-15-21-23(33-22-10-3-2-9-20(22)24(21)31)13-19(30)14-29-26(32)17-7-4-8-18(27)12-17/h2-13,15,23H,14H2,1H3,(H,29,32)/t23-/m0/s1
InChIKeyIKGYQEIDKCVBBK-QHCPKHFHSA-N
XLogP4.71
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.92
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-3-chlorobenzamide?
The IUPAC name of N-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-3-chlorobenzamide (CID 45483550) is N-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-3-chlorobenzamide.
What is the SMILES notation for N-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-3-chlorobenzamide?
The canonical SMILES for N-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-3-chlorobenzamide is Cc1cccnc1N1C=C2C(=O)c3ccccc3O[C@H]2C=C1CNC(=O)c1cccc(Cl)c1.
What is the InChIKey of N-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-3-chlorobenzamide?
The InChIKey is IKGYQEIDKCVBBK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H20ClN3O3/c1-16-6-5-11-28-25(16)30-15-21-23(33-22-10-3-2-9-20(22)24(21)31)13-19(30)14-29-26(32)17-7-4-8-18(27)12-17/h2-13,15,23H,14H2,1H3,(H,29,32)/t23-/m0/s1.
What are the key properties of N-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-3-chlorobenzamide?
N-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-3-chlorobenzamide has a molecular weight of 457.92 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-3-chlorobenzamide is sourced from PubChem (CID 45483550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).