(1R,3S,6R,7S)-6,7-dimethyl-4-[(Z)-1-pyridin-2-ylethylideneamino]-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide

C18H24N4O — CID 98151603

IUPAC(1R,3S,6R,7S)-6,7-dimethyl-4-[(Z)-1-pyridin-2-ylethylideneamino]-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide
SMILESC/C(=N/N1C[C@]2(C)[C@@H]3CC[C@]2(C)[C@]1(C(N)=O)C3)c1ccccn1
InChIInChI=1S/C18H24N4O/c1-12(14-6-4-5-9-20-14)21-22-11-16(2)13-7-8-17(16,3)18(22,10-13)15(19)23/h4-6,9,13H,7-8,10-11H2,1-3H3,(H2,19,23)/b21-12-/t13-,16-,17+,18-/m1/s1
InChIKeyYRMZBFWGLNVIJJ-YEOQXROKSA-N
MW312.42 g/mol
LogP2.17
Rot. Bonds3

About (1R,3S,6R,7S)-6,7-dimethyl-4-[(Z)-1-pyridin-2-ylethylideneamino]-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide

(1R,3S,6R,7S)-6,7-dimethyl-4-[(Z)-1-pyridin-2-ylethylideneamino]-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide (PubChem CID 98151603) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is (1R,3S,6R,7S)-6,7-dimethyl-4-[(Z)-1-pyridin-2-ylethylideneamino]-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,6R,7S)-6,7-dimethyl-4-[(Z)-1-pyridin-2-ylethylideneamino]-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide
PubChem CID98151603
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name(1R,3S,6R,7S)-6,7-dimethyl-4-[(Z)-1-pyridin-2-ylethylideneamino]-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide
SMILESC/C(=N/N1C[C@]2(C)[C@@H]3CC[C@]2(C)[C@]1(C(N)=O)C3)c1ccccn1
InChIInChI=1S/C18H24N4O/c1-12(14-6-4-5-9-20-14)21-22-11-16(2)13-7-8-17(16,3)18(22,10-13)15(19)23/h4-6,9,13H,7-8,10-11H2,1-3H3,(H2,19,23)/b21-12-/t13-,16-,17+,18-/m1/s1
InChIKeyYRMZBFWGLNVIJJ-YEOQXROKSA-N
XLogP2.17
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1R,3S,6R,7S)-6,7-dimethyl-4-[(Z)-1-pyridin-2-ylethylideneamino]-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,7S)-6,7-dimethyl-4-[(Z)-1-pyridin-2-ylethylideneamino]-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide?
The IUPAC name of (1R,3S,6R,7S)-6,7-dimethyl-4-[(Z)-1-pyridin-2-ylethylideneamino]-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide (CID 98151603) is (1R,3S,6R,7S)-6,7-dimethyl-4-[(Z)-1-pyridin-2-ylethylideneamino]-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide.
What is the SMILES notation for (1R,3S,6R,7S)-6,7-dimethyl-4-[(Z)-1-pyridin-2-ylethylideneamino]-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide?
The canonical SMILES for (1R,3S,6R,7S)-6,7-dimethyl-4-[(Z)-1-pyridin-2-ylethylideneamino]-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide is C/C(=N/N1C[C@]2(C)[C@@H]3CC[C@]2(C)[C@]1(C(N)=O)C3)c1ccccn1.
What is the InChIKey of (1R,3S,6R,7S)-6,7-dimethyl-4-[(Z)-1-pyridin-2-ylethylideneamino]-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide?
The InChIKey is YRMZBFWGLNVIJJ-YEOQXROKSA-N. The full InChI is InChI=1S/C18H24N4O/c1-12(14-6-4-5-9-20-14)21-22-11-16(2)13-7-8-17(16,3)18(22,10-13)15(19)23/h4-6,9,13H,7-8,10-11H2,1-3H3,(H2,19,23)/b21-12-/t13-,16-,17+,18-/m1/s1.
What are the key properties of (1R,3S,6R,7S)-6,7-dimethyl-4-[(Z)-1-pyridin-2-ylethylideneamino]-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide?
(1R,3S,6R,7S)-6,7-dimethyl-4-[(Z)-1-pyridin-2-ylethylideneamino]-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide has a molecular weight of 312.42 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,7S)-6,7-dimethyl-4-[(Z)-1-pyridin-2-ylethylideneamino]-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide is sourced from PubChem (CID 98151603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).