(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C25H29N3O4 — CID 54663100

IUPAC(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCCC(=O)N1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N(C)C
InChIInChI=1S/C25H29N3O4/c1-4-21(30)28-20-14-27-19(23(28)22(18(20)15-29)25(32)26(2)3)13-12-17(24(27)31)11-10-16-8-6-5-7-9-16/h5-13,18,20,22-23,29H,4,14-15H2,1-3H3/b11-10+/t18-,20-,22+,23+/m0/s1
InChIKeyHMJCVLNZUQFBLU-ISVBNAPWSA-N
MW435.52 g/mol
LogP2.01
Rot. Bonds5

About (1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54663100) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54663100
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCCC(=O)N1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N(C)C
InChIInChI=1S/C25H29N3O4/c1-4-21(30)28-20-14-27-19(23(28)22(18(20)15-29)25(32)26(2)3)13-12-17(24(27)31)11-10-16-8-6-5-7-9-16/h5-13,18,20,22-23,29H,4,14-15H2,1-3H3/b11-10+/t18-,20-,22+,23+/m0/s1
InChIKeyHMJCVLNZUQFBLU-ISVBNAPWSA-N
XLogP2.01
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54663100) is (1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is CCC(=O)N1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N(C)C.
What is the InChIKey of (1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is HMJCVLNZUQFBLU-ISVBNAPWSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-4-21(30)28-20-14-27-19(23(28)22(18(20)15-29)25(32)26(2)3)13-12-17(24(27)31)11-10-16-8-6-5-7-9-16/h5-13,18,20,22-23,29H,4,14-15H2,1-3H3/b11-10+/t18-,20-,22+,23+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54663100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).