(3S)-8-methoxy-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide

C23H28N2O3 — CID 97136197

IUPAC(3S)-8-methoxy-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1cccc2c1OC[C@@H](C(=O)NCc1cccc(CN3CCCC3)c1)C2
InChIInChI=1S/C23H28N2O3/c1-27-21-9-5-8-19-13-20(16-28-22(19)21)23(26)24-14-17-6-4-7-18(12-17)15-25-10-2-3-11-25/h4-9,12,20H,2-3,10-11,13-16H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyKJVAFUMRGNZDBW-FQEVSTJZSA-N
MW380.49 g/mol
LogP3.16
Rot. Bonds6

About (3S)-8-methoxy-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-8-methoxy-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 97136197) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (3S)-8-methoxy-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-8-methoxy-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID97136197
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name(3S)-8-methoxy-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1cccc2c1OC[C@@H](C(=O)NCc1cccc(CN3CCCC3)c1)C2
InChIInChI=1S/C23H28N2O3/c1-27-21-9-5-8-19-13-20(16-28-22(19)21)23(26)24-14-17-6-4-7-18(12-17)15-25-10-2-3-11-25/h4-9,12,20H,2-3,10-11,13-16H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyKJVAFUMRGNZDBW-FQEVSTJZSA-N
XLogP3.16
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97113078
(3S)-8-methoxy-N-[(1-pyrrolidin-1-ylcyclopentyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97194876
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 72917523
8-methoxy-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 74244774
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 43917846
8-methoxy-N-[2-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 131936486
8-methoxy-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 72927823
(3R)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97110056
8-methoxy-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 46958337
(3S)-N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 98303481
N-[[3-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]phenyl]methyl]propanamide
CID 97209832
8-methoxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 70782110

Frequently Asked Questions

What is the IUPAC name of (3S)-8-methoxy-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-8-methoxy-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 97136197) is (3S)-8-methoxy-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-8-methoxy-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-8-methoxy-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide is COc1cccc2c1OC[C@@H](C(=O)NCc1cccc(CN3CCCC3)c1)C2.
What is the InChIKey of (3S)-8-methoxy-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is KJVAFUMRGNZDBW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-27-21-9-5-8-19-13-20(16-28-22(19)21)23(26)24-14-17-6-4-7-18(12-17)15-25-10-2-3-11-25/h4-9,12,20H,2-3,10-11,13-16H2,1H3,(H,24,26)/t20-/m0/s1.
What are the key properties of (3S)-8-methoxy-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-8-methoxy-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-methoxy-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 97136197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).