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

C30H32N4O3 — CID 139031986

IUPAC(1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-(2-phenylethenyl)-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESO=C(NCc1ccccn1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C=Cc4ccccc4)c3=O)[C@H]1N2CC1CC1
InChIInChI=1S/C30H32N4O3/c35-19-24-26-18-34-25(14-13-22(30(34)37)12-11-20-6-2-1-3-7-20)28(33(26)17-21-9-10-21)27(24)29(36)32-16-23-8-4-5-15-31-23/h1-8,11-15,21,24,26-28,35H,9-10,16-19H2,(H,32,36)/t24-,26-,27+,28+/m0/s1
InChIKeyPXBRKQJFGKGCEB-GDWZEYGFSA-N
MW496.61 g/mol
LogP3.10
Rot. Bonds8

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

(1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-(2-phenylethenyl)-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 139031986) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is (1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-(2-phenylethenyl)-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-(2-phenylethenyl)-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID139031986
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name(1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-(2-phenylethenyl)-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESO=C(NCc1ccccn1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C=Cc4ccccc4)c3=O)[C@H]1N2CC1CC1
InChIInChI=1S/C30H32N4O3/c35-19-24-26-18-34-25(14-13-22(30(34)37)12-11-20-6-2-1-3-7-20)28(33(26)17-21-9-10-21)27(24)29(36)32-16-23-8-4-5-15-31-23/h1-8,11-15,21,24,26-28,35H,9-10,16-19H2,(H,32,36)/t24-,26-,27+,28+/m0/s1
InChIKeyPXBRKQJFGKGCEB-GDWZEYGFSA-N
XLogP3.10
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-(2-phenylethenyl)-N-(pyridin-2-ylmethyl)-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-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-(2-phenylethenyl)-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-(2-phenylethenyl)-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 139031986) is (1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-(2-phenylethenyl)-N-(pyridin-2-ylmethyl)-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-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-(2-phenylethenyl)-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-(2-phenylethenyl)-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is O=C(NCc1ccccn1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C=Cc4ccccc4)c3=O)[C@H]1N2CC1CC1.
What is the InChIKey of (1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-(2-phenylethenyl)-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is PXBRKQJFGKGCEB-GDWZEYGFSA-N. The full InChI is InChI=1S/C30H32N4O3/c35-19-24-26-18-34-25(14-13-22(30(34)37)12-11-20-6-2-1-3-7-20)28(33(26)17-21-9-10-21)27(24)29(36)32-16-23-8-4-5-15-31-23/h1-8,11-15,21,24,26-28,35H,9-10,16-19H2,(H,32,36)/t24-,26-,27+,28+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-(2-phenylethenyl)-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-(2-phenylethenyl)-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-(2-phenylethenyl)-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 139031986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).