(1S,9R)-11-[[7-hydroxy-3-(4-methoxyphenyl)-4-methyl-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C29H28N2O5 — CID 42234373

IUPAC(1S,9R)-11-[[7-hydroxy-3-(4-methoxyphenyl)-4-methyl-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(-c2c(C)c3ccc(O)c(CN4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c3oc2=O)cc1
InChIInChI=1S/C29H28N2O5/c1-17-22-10-11-25(32)23(28(22)36-29(34)27(17)19-6-8-21(35-2)9-7-19)16-30-13-18-12-20(15-30)24-4-3-5-26(33)31(24)14-18/h3-11,18,20,32H,12-16H2,1-2H3/t18-,20+/m1/s1
InChIKeySEWGKYURSPFCRW-QUCCMNQESA-N
MW484.55 g/mol
LogP4.26
Rot. Bonds4

About (1S,9R)-11-[[7-hydroxy-3-(4-methoxyphenyl)-4-methyl-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[[7-hydroxy-3-(4-methoxyphenyl)-4-methyl-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 42234373) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is (1S,9R)-11-[[7-hydroxy-3-(4-methoxyphenyl)-4-methyl-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-[[7-hydroxy-3-(4-methoxyphenyl)-4-methyl-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID42234373
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name(1S,9R)-11-[[7-hydroxy-3-(4-methoxyphenyl)-4-methyl-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(-c2c(C)c3ccc(O)c(CN4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c3oc2=O)cc1
InChIInChI=1S/C29H28N2O5/c1-17-22-10-11-25(32)23(28(22)36-29(34)27(17)19-6-8-21(35-2)9-7-19)16-30-13-18-12-20(15-30)24-4-3-5-26(33)31(24)14-18/h3-11,18,20,32H,12-16H2,1-2H3/t18-,20+/m1/s1
InChIKeySEWGKYURSPFCRW-QUCCMNQESA-N
XLogP4.26
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(1R,9R)-11-[[7-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98126185
(9R)-11-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131664843
(1R,9S)-11-[[7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 167993410
(1S,9R)-11-[[3-(4-bromophenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 95399223
11-[(6-chloro-7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135637983
(1S,9R)-11-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 125429190
11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 2857346
(1S,9S)-11-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42648621
8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-methyl-3-phenylchromen-2-one
CID 110275680
(1S,9R)-11-[[7-hydroxy-2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 136887044
(1R,9S)-11-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99885371
(1S,9S)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162979493

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[[7-hydroxy-3-(4-methoxyphenyl)-4-methyl-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-[[7-hydroxy-3-(4-methoxyphenyl)-4-methyl-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 42234373) is (1S,9R)-11-[[7-hydroxy-3-(4-methoxyphenyl)-4-methyl-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-[[7-hydroxy-3-(4-methoxyphenyl)-4-methyl-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-[[7-hydroxy-3-(4-methoxyphenyl)-4-methyl-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc(-c2c(C)c3ccc(O)c(CN4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c3oc2=O)cc1.
What is the InChIKey of (1S,9R)-11-[[7-hydroxy-3-(4-methoxyphenyl)-4-methyl-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is SEWGKYURSPFCRW-QUCCMNQESA-N. The full InChI is InChI=1S/C29H28N2O5/c1-17-22-10-11-25(32)23(28(22)36-29(34)27(17)19-6-8-21(35-2)9-7-19)16-30-13-18-12-20(15-30)24-4-3-5-26(33)31(24)14-18/h3-11,18,20,32H,12-16H2,1-2H3/t18-,20+/m1/s1.
What are the key properties of (1S,9R)-11-[[7-hydroxy-3-(4-methoxyphenyl)-4-methyl-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-[[7-hydroxy-3-(4-methoxyphenyl)-4-methyl-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 484.55 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-[[7-hydroxy-3-(4-methoxyphenyl)-4-methyl-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 42234373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).