7-[[4-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one

C26H28N2O4 — CID 97341296

IUPAC7-[[4-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3ccc(C(=O)N4CC[C@@H]5CCN(C)C[C@@H]54)cc3)ccc12
InChIInChI=1S/C26H28N2O4/c1-17-13-25(29)32-24-14-21(7-8-22(17)24)31-16-18-3-5-20(6-4-18)26(30)28-12-10-19-9-11-27(2)15-23(19)28/h3-8,13-14,19,23H,9-12,15-16H2,1-2H3/t19-,23-/m0/s1
InChIKeyPHHBXESXRAPPAS-CVDCTZTESA-N
MW432.52 g/mol
LogP3.85
Rot. Bonds4

About 7-[[4-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one

7-[[4-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one (PubChem CID 97341296) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 7-[[4-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[4-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one
PubChem CID97341296
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name7-[[4-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3ccc(C(=O)N4CC[C@@H]5CCN(C)C[C@@H]54)cc3)ccc12
InChIInChI=1S/C26H28N2O4/c1-17-13-25(29)32-24-14-21(7-8-22(17)24)31-16-18-3-5-20(6-4-18)26(30)28-12-10-19-9-11-27(2)15-23(19)28/h3-8,13-14,19,23H,9-12,15-16H2,1-2H3/t19-,23-/m0/s1
InChIKeyPHHBXESXRAPPAS-CVDCTZTESA-N
XLogP3.85
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[[4-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one with MolForge

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Related Compounds

7-[[4-[(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one
CID 97341297
7-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one
CID 2530045
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)benzamide
CID 2102682
4-methyl-7-[(4-propan-2-ylphenyl)methoxy]chromen-2-one
CID 14798404
N-methyl-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(thiophen-3-ylmethyl)benzamide
CID 27742540
N-(2,3-dimethylphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
CID 7946928
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9491852
N-(3,4-diethoxyphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
CID 16551304
N-cyclopropyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 2571495
[1-(ethylamino)-1-oxopropan-2-yl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 45352154
7-[[6,7-dimethoxy-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 4624334

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[[4-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one (CID 97341296) is 7-[[4-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[4-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[[4-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCc3ccc(C(=O)N4CC[C@@H]5CCN(C)C[C@@H]54)cc3)ccc12.
What is the InChIKey of 7-[[4-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one?
The InChIKey is PHHBXESXRAPPAS-CVDCTZTESA-N. The full InChI is InChI=1S/C26H28N2O4/c1-17-13-25(29)32-24-14-21(7-8-22(17)24)31-16-18-3-5-20(6-4-18)26(30)28-12-10-19-9-11-27(2)15-23(19)28/h3-8,13-14,19,23H,9-12,15-16H2,1-2H3/t19-,23-/m0/s1.
What are the key properties of 7-[[4-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one?
7-[[4-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one has a molecular weight of 432.52 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carbonyl]phenyl]methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 97341296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).