(12aS)-9-methyl-1,2,4a,5,6,8,9,10,11,12,12a,12b-dodecahydroazepino[1,2-h][1,7]naphthyridine

C14H24N2 — CID 71023665

IUPAC(12aS)-9-methyl-1,2,4a,5,6,8,9,10,11,12,12a,12b-dodecahydroazepino[1,2-h][1,7]naphthyridine
SMILESCC1CCC[C@H]2C3NCC=CC3CCN2C1
InChIInChI=1S/C14H24N2/c1-11-4-2-6-13-14-12(5-3-8-15-14)7-9-16(13)10-11/h3,5,11-15H,2,4,6-10H2,1H3/t11?,12?,13-,14?/m0/s1
InChIKeyDCLQEFZTHIRUAX-RFPFOJJUSA-N
MW220.36 g/mol
LogP2.02
Rot. Bonds

About (12aS)-9-methyl-1,2,4a,5,6,8,9,10,11,12,12a,12b-dodecahydroazepino[1,2-h][1,7]naphthyridine

(12aS)-9-methyl-1,2,4a,5,6,8,9,10,11,12,12a,12b-dodecahydroazepino[1,2-h][1,7]naphthyridine (PubChem CID 71023665) has the molecular formula C14H24N2 and a molecular weight of 220.36 g/mol. Its IUPAC name is (12aS)-9-methyl-1,2,4a,5,6,8,9,10,11,12,12a,12b-dodecahydroazepino[1,2-h][1,7]naphthyridine.

Molecular Properties

Compound Name(12aS)-9-methyl-1,2,4a,5,6,8,9,10,11,12,12a,12b-dodecahydroazepino[1,2-h][1,7]naphthyridine
PubChem CID71023665
Molecular FormulaC14H24N2
Molecular Weight220.36 g/mol
Exact Mass220.19
IUPAC Name(12aS)-9-methyl-1,2,4a,5,6,8,9,10,11,12,12a,12b-dodecahydroazepino[1,2-h][1,7]naphthyridine
SMILESCC1CCC[C@H]2C3NCC=CC3CCN2C1
InChIInChI=1S/C14H24N2/c1-11-4-2-6-13-14-12(5-3-8-15-14)7-9-16(13)10-11/h3,5,11-15H,2,4,6-10H2,1H3/t11?,12?,13-,14?/m0/s1
InChIKeyDCLQEFZTHIRUAX-RFPFOJJUSA-N
XLogP2.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (12aS)-9-methyl-1,2,4a,5,6,8,9,10,11,12,12a,12b-dodecahydroazepino[1,2-h][1,7]naphthyridine?
The IUPAC name of (12aS)-9-methyl-1,2,4a,5,6,8,9,10,11,12,12a,12b-dodecahydroazepino[1,2-h][1,7]naphthyridine (CID 71023665) is (12aS)-9-methyl-1,2,4a,5,6,8,9,10,11,12,12a,12b-dodecahydroazepino[1,2-h][1,7]naphthyridine.
What is the SMILES notation for (12aS)-9-methyl-1,2,4a,5,6,8,9,10,11,12,12a,12b-dodecahydroazepino[1,2-h][1,7]naphthyridine?
The canonical SMILES for (12aS)-9-methyl-1,2,4a,5,6,8,9,10,11,12,12a,12b-dodecahydroazepino[1,2-h][1,7]naphthyridine is CC1CCC[C@H]2C3NCC=CC3CCN2C1.
What is the InChIKey of (12aS)-9-methyl-1,2,4a,5,6,8,9,10,11,12,12a,12b-dodecahydroazepino[1,2-h][1,7]naphthyridine?
The InChIKey is DCLQEFZTHIRUAX-RFPFOJJUSA-N. The full InChI is InChI=1S/C14H24N2/c1-11-4-2-6-13-14-12(5-3-8-15-14)7-9-16(13)10-11/h3,5,11-15H,2,4,6-10H2,1H3/t11?,12?,13-,14?/m0/s1.
What are the key properties of (12aS)-9-methyl-1,2,4a,5,6,8,9,10,11,12,12a,12b-dodecahydroazepino[1,2-h][1,7]naphthyridine?
(12aS)-9-methyl-1,2,4a,5,6,8,9,10,11,12,12a,12b-dodecahydroazepino[1,2-h][1,7]naphthyridine has a molecular weight of 220.36 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-9-methyl-1,2,4a,5,6,8,9,10,11,12,12a,12b-dodecahydroazepino[1,2-h][1,7]naphthyridine is sourced from PubChem (CID 71023665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).