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

C28H25N3O3 — CID 45483540

IUPACN-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NCC2=C[C@@H]3Oc4ccccc4C(=O)C3=CN2c2ncccc2C)cc1
InChIInChI=1S/C28H25N3O3/c1-3-19-10-12-20(13-11-19)28(33)30-16-21-15-25-23(17-31(21)27-18(2)7-6-14-29-27)26(32)22-8-4-5-9-24(22)34-25/h4-15,17,25H,3,16H2,1-2H3,(H,30,33)/t25-/m0/s1
InChIKeyGQSMQHIYKYDSDI-VWLOTQADSA-N
MW451.53 g/mol
LogP4.61
Rot. Bonds5

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

N-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-4-ethylbenzamide (PubChem CID 45483540) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-4-ethylbenzamide.

Molecular Properties

Compound NameN-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-4-ethylbenzamide
PubChem CID45483540
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC NameN-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NCC2=C[C@@H]3Oc4ccccc4C(=O)C3=CN2c2ncccc2C)cc1
InChIInChI=1S/C28H25N3O3/c1-3-19-10-12-20(13-11-19)28(33)30-16-21-15-25-23(17-31(21)27-18(2)7-6-14-29-27)26(32)22-8-4-5-9-24(22)34-25/h4-15,17,25H,3,16H2,1-2H3,(H,30,33)/t25-/m0/s1
InChIKeyGQSMQHIYKYDSDI-VWLOTQADSA-N
XLogP4.61
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.61
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]-4-ethylbenzamide?
The IUPAC name of N-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-4-ethylbenzamide (CID 45483540) is N-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-4-ethylbenzamide.
What is the SMILES notation for N-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-4-ethylbenzamide?
The canonical SMILES for N-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-4-ethylbenzamide is CCc1ccc(C(=O)NCC2=C[C@@H]3Oc4ccccc4C(=O)C3=CN2c2ncccc2C)cc1.
What is the InChIKey of N-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-4-ethylbenzamide?
The InChIKey is GQSMQHIYKYDSDI-VWLOTQADSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-3-19-10-12-20(13-11-19)28(33)30-16-21-15-25-23(17-31(21)27-18(2)7-6-14-29-27)26(32)22-8-4-5-9-24(22)34-25/h4-15,17,25H,3,16H2,1-2H3,(H,30,33)/t25-/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]-4-ethylbenzamide?
N-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-4-ethylbenzamide has a molecular weight of 451.53 g/mol, XLogP of 4.61, 5 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]-4-ethylbenzamide is sourced from PubChem (CID 45483540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).