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

C17H23N3O3 — CID 54660921

IUPAC(1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCN1[C@@H]2c3cccc(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC1CC1
InChIInChI=1S/C17H23N3O3/c1-19-13-8-20-12(3-2-4-14(20)22)16(19)15(11(13)9-21)17(23)18-7-10-5-6-10/h2-4,10-11,13,15-16,21H,5-9H2,1H3,(H,18,23)/t11-,13-,15+,16+/m0/s1
InChIKeyINXWNUBULGNKSP-DDUYRFODSA-N
MW317.39 g/mol
LogP-0.03
Rot. Bonds4

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

(1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54660921) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54660921
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCN1[C@@H]2c3cccc(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC1CC1
InChIInChI=1S/C17H23N3O3/c1-19-13-8-20-12(3-2-4-14(20)22)16(19)15(11(13)9-21)17(23)18-7-10-5-6-10/h2-4,10-11,13,15-16,21H,5-9H2,1H3,(H,18,23)/t11-,13-,15+,16+/m0/s1
InChIKeyINXWNUBULGNKSP-DDUYRFODSA-N
XLogP-0.03
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-methyl-6-oxo-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)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54660921) is (1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is CN1[C@@H]2c3cccc(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC1CC1.
What is the InChIKey of (1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is INXWNUBULGNKSP-DDUYRFODSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-19-13-8-20-12(3-2-4-14(20)22)16(19)15(11(13)9-21)17(23)18-7-10-5-6-10/h2-4,10-11,13,15-16,21H,5-9H2,1H3,(H,18,23)/t11-,13-,15+,16+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 317.39 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54660921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).