4-[[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]-6,7-dimethylchromen-2-one

C25H30N2O3 — CID 9256891

IUPAC4-[[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]-6,7-dimethylchromen-2-one
SMILESCOc1ccc([C@@H](CNCc2cc(=O)oc3cc(C)c(C)cc23)N2CCCC2)cc1
InChIInChI=1S/C25H30N2O3/c1-17-12-22-20(14-25(28)30-24(22)13-18(17)2)15-26-16-23(27-10-4-5-11-27)19-6-8-21(29-3)9-7-19/h6-9,12-14,23,26H,4-5,10-11,15-16H2,1-3H3/t23-/m1/s1
InChIKeyIEOJVRGTAGMHAR-HSZRJFAPSA-N
MW406.53 g/mol
LogP4.35
Rot. Bonds7

About 4-[[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]-6,7-dimethylchromen-2-one

4-[[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]-6,7-dimethylchromen-2-one (PubChem CID 9256891) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]-6,7-dimethylchromen-2-one
PubChem CID9256891
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name4-[[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]-6,7-dimethylchromen-2-one
SMILESCOc1ccc([C@@H](CNCc2cc(=O)oc3cc(C)c(C)cc23)N2CCCC2)cc1
InChIInChI=1S/C25H30N2O3/c1-17-12-22-20(14-25(28)30-24(22)13-18(17)2)15-26-16-23(27-10-4-5-11-27)19-6-8-21(29-3)9-7-19/h6-9,12-14,23,26H,4-5,10-11,15-16H2,1-3H3/t23-/m1/s1
InChIKeyIEOJVRGTAGMHAR-HSZRJFAPSA-N
XLogP4.35
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[[[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]-7,8-dimethylchromen-2-one
CID 9466796
2-(4-methoxyphenyl)-2-pyrrolidin-1-yl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine
CID 60590059
N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 40776130
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 43843779
6,7-dimethyl-4-[[[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one
CID 9265997
7-methyl-6-propan-2-yl-4-[[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one
CID 9263164
1-[[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]amino]methyl]benzo[f]chromen-3-one
CID 9263113
2-(4-methoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 78809702
6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one
CID 9264108
N-[(7-methoxy-1-benzofuran-2-yl)methyl]-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
CID 55387516
6-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-7-methyl-4-oxochromene-2-carboxamide
CID 35574019
5-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 40776142

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]-6,7-dimethylchromen-2-one (CID 9256891) is 4-[[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]-6,7-dimethylchromen-2-one is COc1ccc([C@@H](CNCc2cc(=O)oc3cc(C)c(C)cc23)N2CCCC2)cc1.
What is the InChIKey of 4-[[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]-6,7-dimethylchromen-2-one?
The InChIKey is IEOJVRGTAGMHAR-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-17-12-22-20(14-25(28)30-24(22)13-18(17)2)15-26-16-23(27-10-4-5-11-27)19-6-8-21(29-3)9-7-19/h6-9,12-14,23,26H,4-5,10-11,15-16H2,1-3H3/t23-/m1/s1.
What are the key properties of 4-[[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]-6,7-dimethylchromen-2-one?
4-[[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]-6,7-dimethylchromen-2-one has a molecular weight of 406.53 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 9256891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).