3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[[(3S)-oxolan-3-yl]methyl]pyridine-2-carboxamide

C30H31N3O4 — CID 169268816

IUPAC3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[[(3S)-oxolan-3-yl]methyl]pyridine-2-carboxamide
SMILESCc1cc([C@@H](C)Nc2cccnc2C(=O)NC[C@@H]2CCOC2)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C30H31N3O4/c1-18-14-23(29-24(15-18)27(34)19(2)28(37-29)22-8-5-4-6-9-22)20(3)33-25-10-7-12-31-26(25)30(35)32-16-21-11-13-36-17-21/h4-10,12,14-15,20-21,33H,11,13,16-17H2,1-3H3,(H,32,35)/t20-,21+/m1/s1
InChIKeyVFGMKGFRHDQASW-RTWAWAEBSA-N
MW497.60 g/mol
LogP5.41
Rot. Bonds7

About 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[[(3S)-oxolan-3-yl]methyl]pyridine-2-carboxamide

3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[[(3S)-oxolan-3-yl]methyl]pyridine-2-carboxamide (PubChem CID 169268816) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[[(3S)-oxolan-3-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[[(3S)-oxolan-3-yl]methyl]pyridine-2-carboxamide
PubChem CID169268816
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[[(3S)-oxolan-3-yl]methyl]pyridine-2-carboxamide
SMILESCc1cc([C@@H](C)Nc2cccnc2C(=O)NC[C@@H]2CCOC2)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C30H31N3O4/c1-18-14-23(29-24(15-18)27(34)19(2)28(37-29)22-8-5-4-6-9-22)20(3)33-25-10-7-12-31-26(25)30(35)32-16-21-11-13-36-17-21/h4-10,12,14-15,20-21,33H,11,13,16-17H2,1-3H3,(H,32,35)/t20-,21+/m1/s1
InChIKeyVFGMKGFRHDQASW-RTWAWAEBSA-N
XLogP5.41
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[[(3S)-oxolan-3-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[[(3S)-oxolan-3-yl]methyl]pyridine-2-carboxamide (CID 169268816) is 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[[(3S)-oxolan-3-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[[(3S)-oxolan-3-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[[(3S)-oxolan-3-yl]methyl]pyridine-2-carboxamide is Cc1cc([C@@H](C)Nc2cccnc2C(=O)NC[C@@H]2CCOC2)c2oc(-c3ccccc3)c(C)c(=O)c2c1.
What is the InChIKey of 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[[(3S)-oxolan-3-yl]methyl]pyridine-2-carboxamide?
The InChIKey is VFGMKGFRHDQASW-RTWAWAEBSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-18-14-23(29-24(15-18)27(34)19(2)28(37-29)22-8-5-4-6-9-22)20(3)33-25-10-7-12-31-26(25)30(35)32-16-21-11-13-36-17-21/h4-10,12,14-15,20-21,33H,11,13,16-17H2,1-3H3,(H,32,35)/t20-,21+/m1/s1.
What are the key properties of 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[[(3S)-oxolan-3-yl]methyl]pyridine-2-carboxamide?
3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[[(3S)-oxolan-3-yl]methyl]pyridine-2-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[[(3S)-oxolan-3-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 169268816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).