(1S,9R,10R,11R)-12-[(3-chlorophenyl)methyl]-N-ethyl-10-(hydroxymethyl)-6-oxo-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C24H28ClN3O3 — CID 139032122

IUPAC(1S,9R,10R,11R)-12-[(3-chlorophenyl)methyl]-N-ethyl-10-(hydroxymethyl)-6-oxo-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCC=Cc1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)[C@@H]2N1Cc1cccc(Cl)c1
InChIInChI=1S/C24H28ClN3O3/c1-3-6-16-9-10-19-22-21(23(30)26-4-2)18(14-29)20(13-28(19)24(16)31)27(22)12-15-7-5-8-17(25)11-15/h3,5-11,18,20-22,29H,4,12-14H2,1-2H3,(H,26,30)/t18-,20-,21+,22+/m0/s1
InChIKeyMZSYIDBVYNJBAP-VXSCBNMQSA-N
MW441.96 g/mol
LogP2.83
Rot. Bonds6

About (1S,9R,10R,11R)-12-[(3-chlorophenyl)methyl]-N-ethyl-10-(hydroxymethyl)-6-oxo-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1S,9R,10R,11R)-12-[(3-chlorophenyl)methyl]-N-ethyl-10-(hydroxymethyl)-6-oxo-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 139032122) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is (1S,9R,10R,11R)-12-[(3-chlorophenyl)methyl]-N-ethyl-10-(hydroxymethyl)-6-oxo-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9R,10R,11R)-12-[(3-chlorophenyl)methyl]-N-ethyl-10-(hydroxymethyl)-6-oxo-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID139032122
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name(1S,9R,10R,11R)-12-[(3-chlorophenyl)methyl]-N-ethyl-10-(hydroxymethyl)-6-oxo-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCC=Cc1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)[C@@H]2N1Cc1cccc(Cl)c1
InChIInChI=1S/C24H28ClN3O3/c1-3-6-16-9-10-19-22-21(23(30)26-4-2)18(14-29)20(13-28(19)24(16)31)27(22)12-15-7-5-8-17(25)11-15/h3,5-11,18,20-22,29H,4,12-14H2,1-2H3,(H,26,30)/t18-,20-,21+,22+/m0/s1
InChIKeyMZSYIDBVYNJBAP-VXSCBNMQSA-N
XLogP2.83
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,9R,10R,11R)-12-[(3-chlorophenyl)methyl]-N-ethyl-10-(hydroxymethyl)-6-oxo-5-prop-1-enyl-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)-12-[(3-chlorophenyl)methyl]-N-ethyl-10-(hydroxymethyl)-6-oxo-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1S,9R,10R,11R)-12-[(3-chlorophenyl)methyl]-N-ethyl-10-(hydroxymethyl)-6-oxo-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 139032122) is (1S,9R,10R,11R)-12-[(3-chlorophenyl)methyl]-N-ethyl-10-(hydroxymethyl)-6-oxo-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1S,9R,10R,11R)-12-[(3-chlorophenyl)methyl]-N-ethyl-10-(hydroxymethyl)-6-oxo-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1S,9R,10R,11R)-12-[(3-chlorophenyl)methyl]-N-ethyl-10-(hydroxymethyl)-6-oxo-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is CC=Cc1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)[C@@H]2N1Cc1cccc(Cl)c1.
What is the InChIKey of (1S,9R,10R,11R)-12-[(3-chlorophenyl)methyl]-N-ethyl-10-(hydroxymethyl)-6-oxo-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is MZSYIDBVYNJBAP-VXSCBNMQSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-3-6-16-9-10-19-22-21(23(30)26-4-2)18(14-29)20(13-28(19)24(16)31)27(22)12-15-7-5-8-17(25)11-15/h3,5-11,18,20-22,29H,4,12-14H2,1-2H3,(H,26,30)/t18-,20-,21+,22+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-12-[(3-chlorophenyl)methyl]-N-ethyl-10-(hydroxymethyl)-6-oxo-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1S,9R,10R,11R)-12-[(3-chlorophenyl)methyl]-N-ethyl-10-(hydroxymethyl)-6-oxo-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 441.96 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-12-[(3-chlorophenyl)methyl]-N-ethyl-10-(hydroxymethyl)-6-oxo-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 139032122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).