(1R,9R)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H26N3O7- — CID 163168986

IUPAC(1R,9R)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1c(CCC(=O)N2C[C@H]3C[C@H](C2)c2ccc(N([O-])O)c(=O)n2C3)c(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C25H26N3O7/c1-13-17-3-7-21(29)14(2)23(17)35-25(32)18(13)4-8-22(30)26-10-15-9-16(12-26)19-5-6-20(28(33)34)24(31)27(19)11-15/h3,5-7,15-16,29,33H,4,8-12H2,1-2H3/q-1/t15-,16-/m1/s1
InChIKeyLHDWDNZVCRGUPB-HZPDHXFCSA-N
MW480.50 g/mol
LogP2.55
Rot. Bonds4

About (1R,9R)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163168986) has the molecular formula C25H26N3O7- and a molecular weight of 480.50 g/mol. Its IUPAC name is (1R,9R)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID163168986
Molecular FormulaC25H26N3O7-
Molecular Weight480.50 g/mol
Exact Mass480.18
IUPAC Name(1R,9R)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1c(CCC(=O)N2C[C@H]3C[C@H](C2)c2ccc(N([O-])O)c(=O)n2C3)c(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C25H26N3O7/c1-13-17-3-7-21(29)14(2)23(17)35-25(32)18(13)4-8-22(30)26-10-15-9-16(12-26)19-5-6-20(28(33)34)24(31)27(19)11-15/h3,5-7,15-16,29,33H,4,8-12H2,1-2H3/q-1/t15-,16-/m1/s1
InChIKeyLHDWDNZVCRGUPB-HZPDHXFCSA-N
XLogP2.55
TPSA139.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(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
5-[hydroxy(oxido)amino]-11-[2-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163124305
(1R,9S)-5-nitro-11-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 126417466
5-nitro-11-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171153667
11-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73256691
(9S)-5-[hydroxy(oxido)amino]-11-[3-(1-methylindol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163140241
5-[hydroxy(oxido)amino]-11-[3-(1-propan-2-ylindol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163155466
(1S,9S)-5-nitro-11-[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 127252843
(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-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163050969
N-[1-[2-[5-[hydroxy(oxido)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]indol-4-yl]acetamide
CID 163159094
ethyl (3S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylate
CID 41091411

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163168986) is (1R,9R)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1c(CCC(=O)N2C[C@H]3C[C@H](C2)c2ccc(N([O-])O)c(=O)n2C3)c(=O)oc2c(C)c(O)ccc12.
What is the InChIKey of (1R,9R)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is LHDWDNZVCRGUPB-HZPDHXFCSA-N. The full InChI is InChI=1S/C25H26N3O7/c1-13-17-3-7-21(29)14(2)23(17)35-25(32)18(13)4-8-22(30)26-10-15-9-16(12-26)19-5-6-20(28(33)34)24(31)27(19)11-15/h3,5-7,15-16,29,33H,4,8-12H2,1-2H3/q-1/t15-,16-/m1/s1.
What are the key properties of (1R,9R)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 480.50 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163168986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).