(1S,2R,9R)-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]tridecan-6-one

C34H36N2O5 — CID 125429035

IUPAC(1S,2R,9R)-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]tridecan-6-one
SMILESCc1oc2c(C)c3oc(=O)c(CCC(=O)N4C[C@H]5C[C@@H](C4)[C@H]4CCCC(=O)N4C5)c(C)c3cc2c1-c1ccccc1
InChIInChI=1S/C34H36N2O5/c1-19-25(12-13-29(37)35-16-22-14-24(18-35)28-10-7-11-30(38)36(28)17-22)34(39)41-32-20(2)33-27(15-26(19)32)31(21(3)40-33)23-8-5-4-6-9-23/h4-6,8-9,15,22,24,28H,7,10-14,16-18H2,1-3H3/t22-,24+,28-/m1/s1
InChIKeyIRHPWDBTQSQSQD-ZXDNMGRFSA-N
MW552.67 g/mol
LogP5.92
Rot. Bonds4

About (1S,2R,9R)-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]tridecan-6-one

(1S,2R,9R)-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]tridecan-6-one (PubChem CID 125429035) has the molecular formula C34H36N2O5 and a molecular weight of 552.67 g/mol. Its IUPAC name is (1S,2R,9R)-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]tridecan-6-one.

Molecular Properties

Compound Name(1S,2R,9R)-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]tridecan-6-one
PubChem CID125429035
Molecular FormulaC34H36N2O5
Molecular Weight552.67 g/mol
Exact Mass552.26
IUPAC Name(1S,2R,9R)-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]tridecan-6-one
SMILESCc1oc2c(C)c3oc(=O)c(CCC(=O)N4C[C@H]5C[C@@H](C4)[C@H]4CCCC(=O)N4C5)c(C)c3cc2c1-c1ccccc1
InChIInChI=1S/C34H36N2O5/c1-19-25(12-13-29(37)35-16-22-14-24(18-35)28-10-7-11-30(38)36(28)17-22)34(39)41-32-20(2)33-27(15-26(19)32)31(21(3)40-33)23-8-5-4-6-9-23/h4-6,8-9,15,22,24,28H,7,10-14,16-18H2,1-3H3/t22-,24+,28-/m1/s1
InChIKeyIRHPWDBTQSQSQD-ZXDNMGRFSA-N
XLogP5.92
TPSA83.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R)-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]tridecan-6-one?
The IUPAC name of (1S,2R,9R)-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]tridecan-6-one (CID 125429035) is (1S,2R,9R)-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]tridecan-6-one.
What is the SMILES notation for (1S,2R,9R)-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]tridecan-6-one?
The canonical SMILES for (1S,2R,9R)-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]tridecan-6-one is Cc1oc2c(C)c3oc(=O)c(CCC(=O)N4C[C@H]5C[C@@H](C4)[C@H]4CCCC(=O)N4C5)c(C)c3cc2c1-c1ccccc1.
What is the InChIKey of (1S,2R,9R)-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]tridecan-6-one?
The InChIKey is IRHPWDBTQSQSQD-ZXDNMGRFSA-N. The full InChI is InChI=1S/C34H36N2O5/c1-19-25(12-13-29(37)35-16-22-14-24(18-35)28-10-7-11-30(38)36(28)17-22)34(39)41-32-20(2)33-27(15-26(19)32)31(21(3)40-33)23-8-5-4-6-9-23/h4-6,8-9,15,22,24,28H,7,10-14,16-18H2,1-3H3/t22-,24+,28-/m1/s1.
What are the key properties of (1S,2R,9R)-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]tridecan-6-one?
(1S,2R,9R)-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]tridecan-6-one has a molecular weight of 552.67 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9R)-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]tridecan-6-one is sourced from PubChem (CID 125429035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).