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

C22H26N4O3 — CID 139032088

IUPAC(1S,9R,10R,11R)-10-(hydroxymethyl)-12-methyl-6-oxo-5-prop-1-enyl-N-(pyridin-2-ylmethyl)-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)NCc3ccccn3)[C@@H]2N1C
InChIInChI=1S/C22H26N4O3/c1-3-6-14-8-9-17-20-19(21(28)24-11-15-7-4-5-10-23-15)16(13-27)18(25(20)2)12-26(17)22(14)29/h3-10,16,18-20,27H,11-13H2,1-2H3,(H,24,28)/t16-,18-,19+,20+/m0/s1
InChIKeyDXALFQYFVAIBRG-IJXRJRJASA-N
MW394.48 g/mol
LogP1.19
Rot. Bonds5

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

(1S,9R,10R,11R)-10-(hydroxymethyl)-12-methyl-6-oxo-5-prop-1-enyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 139032088) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (1S,9R,10R,11R)-10-(hydroxymethyl)-12-methyl-6-oxo-5-prop-1-enyl-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)-10-(hydroxymethyl)-12-methyl-6-oxo-5-prop-1-enyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID139032088
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name(1S,9R,10R,11R)-10-(hydroxymethyl)-12-methyl-6-oxo-5-prop-1-enyl-N-(pyridin-2-ylmethyl)-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)NCc3ccccn3)[C@@H]2N1C
InChIInChI=1S/C22H26N4O3/c1-3-6-14-8-9-17-20-19(21(28)24-11-15-7-4-5-10-23-15)16(13-27)18(25(20)2)12-26(17)22(14)29/h3-10,16,18-20,27H,11-13H2,1-2H3,(H,24,28)/t16-,18-,19+,20+/m0/s1
InChIKeyDXALFQYFVAIBRG-IJXRJRJASA-N
XLogP1.19
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,9R,10R,11R)-10-(hydroxymethyl)-12-methyl-6-oxo-5-prop-1-enyl-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)-10-(hydroxymethyl)-12-methyl-6-oxo-5-prop-1-enyl-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)-10-(hydroxymethyl)-12-methyl-6-oxo-5-prop-1-enyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 139032088) is (1S,9R,10R,11R)-10-(hydroxymethyl)-12-methyl-6-oxo-5-prop-1-enyl-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)-10-(hydroxymethyl)-12-methyl-6-oxo-5-prop-1-enyl-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)-10-(hydroxymethyl)-12-methyl-6-oxo-5-prop-1-enyl-N-(pyridin-2-ylmethyl)-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)NCc3ccccn3)[C@@H]2N1C.
What is the InChIKey of (1S,9R,10R,11R)-10-(hydroxymethyl)-12-methyl-6-oxo-5-prop-1-enyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is DXALFQYFVAIBRG-IJXRJRJASA-N. The full InChI is InChI=1S/C22H26N4O3/c1-3-6-14-8-9-17-20-19(21(28)24-11-15-7-4-5-10-23-15)16(13-27)18(25(20)2)12-26(17)22(14)29/h3-10,16,18-20,27H,11-13H2,1-2H3,(H,24,28)/t16-,18-,19+,20+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-10-(hydroxymethyl)-12-methyl-6-oxo-5-prop-1-enyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1S,9R,10R,11R)-10-(hydroxymethyl)-12-methyl-6-oxo-5-prop-1-enyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-10-(hydroxymethyl)-12-methyl-6-oxo-5-prop-1-enyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 139032088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).