[(2R,3S)-3-cyclopropylaziridin-2-yl]-(5-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl)methanone

C17H29N3O — CID 170055523

IUPAC[(2R,3S)-3-cyclopropylaziridin-2-yl]-(5-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl)methanone
SMILESCC(C)N1CCCC2C1CCCN2C(=O)[C@@H]1N[C@H]1C1CC1
InChIInChI=1S/C17H29N3O/c1-11(2)19-9-3-6-14-13(19)5-4-10-20(14)17(21)16-15(18-16)12-7-8-12/h11-16,18H,3-10H2,1-2H3/t13?,14?,15-,16+/m0/s1
InChIKeyUHGCTQDATGKDDV-SSHXOBKSSA-N
MW291.44 g/mol
LogP1.60
Rot. Bonds3

About [(2R,3S)-3-cyclopropylaziridin-2-yl]-(5-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl)methanone

[(2R,3S)-3-cyclopropylaziridin-2-yl]-(5-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl)methanone (PubChem CID 170055523) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is [(2R,3S)-3-cyclopropylaziridin-2-yl]-(5-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl)methanone.

Molecular Properties

Compound Name[(2R,3S)-3-cyclopropylaziridin-2-yl]-(5-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl)methanone
PubChem CID170055523
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name[(2R,3S)-3-cyclopropylaziridin-2-yl]-(5-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl)methanone
SMILESCC(C)N1CCCC2C1CCCN2C(=O)[C@@H]1N[C@H]1C1CC1
InChIInChI=1S/C17H29N3O/c1-11(2)19-9-3-6-14-13(19)5-4-10-20(14)17(21)16-15(18-16)12-7-8-12/h11-16,18H,3-10H2,1-2H3/t13?,14?,15-,16+/m0/s1
InChIKeyUHGCTQDATGKDDV-SSHXOBKSSA-N
XLogP1.60
TPSA45.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-cyclopropylaziridin-2-yl]-(5-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl)methanone?
The IUPAC name of [(2R,3S)-3-cyclopropylaziridin-2-yl]-(5-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl)methanone (CID 170055523) is [(2R,3S)-3-cyclopropylaziridin-2-yl]-(5-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl)methanone.
What is the SMILES notation for [(2R,3S)-3-cyclopropylaziridin-2-yl]-(5-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl)methanone?
The canonical SMILES for [(2R,3S)-3-cyclopropylaziridin-2-yl]-(5-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl)methanone is CC(C)N1CCCC2C1CCCN2C(=O)[C@@H]1N[C@H]1C1CC1.
What is the InChIKey of [(2R,3S)-3-cyclopropylaziridin-2-yl]-(5-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl)methanone?
The InChIKey is UHGCTQDATGKDDV-SSHXOBKSSA-N. The full InChI is InChI=1S/C17H29N3O/c1-11(2)19-9-3-6-14-13(19)5-4-10-20(14)17(21)16-15(18-16)12-7-8-12/h11-16,18H,3-10H2,1-2H3/t13?,14?,15-,16+/m0/s1.
What are the key properties of [(2R,3S)-3-cyclopropylaziridin-2-yl]-(5-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl)methanone?
[(2R,3S)-3-cyclopropylaziridin-2-yl]-(5-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl)methanone has a molecular weight of 291.44 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-cyclopropylaziridin-2-yl]-(5-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl)methanone is sourced from PubChem (CID 170055523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).