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

C17H25N3O3 — CID 54661054

IUPAC(1R,9S,10S,11S)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCCCN1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@@H](C(=O)N(C)C)[C@@H]2CO
InChIInChI=1S/C17H25N3O3/c1-4-8-19-13-9-20-12(6-5-7-14(20)22)16(19)15(11(13)10-21)17(23)18(2)3/h5-7,11,13,15-16,21H,4,8-10H2,1-3H3/t11-,13-,15+,16+/m1/s1
InChIKeyOCXQXADZMXZZGR-OYNZBZHQSA-N
MW319.41 g/mol
LogP0.31
Rot. Bonds4

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

(1R,9S,10S,11S)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54661054) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is (1R,9S,10S,11S)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1R,9S,10S,11S)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54661054
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name(1R,9S,10S,11S)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCCCN1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@@H](C(=O)N(C)C)[C@@H]2CO
InChIInChI=1S/C17H25N3O3/c1-4-8-19-13-9-20-12(6-5-7-14(20)22)16(19)15(11(13)10-21)17(23)18(2)3/h5-7,11,13,15-16,21H,4,8-10H2,1-3H3/t11-,13-,15+,16+/m1/s1
InChIKeyOCXQXADZMXZZGR-OYNZBZHQSA-N
XLogP0.31
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9S,10S,11S)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-12-propyl-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 (1R,9S,10S,11S)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1R,9S,10S,11S)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54661054) is (1R,9S,10S,11S)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1R,9S,10S,11S)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1R,9S,10S,11S)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is CCCN1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@@H](C(=O)N(C)C)[C@@H]2CO.
What is the InChIKey of (1R,9S,10S,11S)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is OCXQXADZMXZZGR-OYNZBZHQSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-4-8-19-13-9-20-12(6-5-7-14(20)22)16(19)15(11(13)10-21)17(23)18(2)3/h5-7,11,13,15-16,21H,4,8-10H2,1-3H3/t11-,13-,15+,16+/m1/s1.
What are the key properties of (1R,9S,10S,11S)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1R,9S,10S,11S)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 319.41 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11S)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54661054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).