(4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-pyrido[3,2-c]azepine

C9H18N2 — CID 82416494

IUPAC(4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-pyrido[3,2-c]azepine
SMILESC1CN[C@@H]2CCCNC[C@H]2C1
InChIInChI=1S/C9H18N2/c1-3-8-7-10-5-2-4-9(8)11-6-1/h8-11H,1-7H2/t8-,9-/m1/s1
InChIKeyNAFVRMPBZJBZRF-RKDXNWHRSA-N
MW154.26 g/mol
LogP0.74
Rot. Bonds

About (4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-pyrido[3,2-c]azepine

(4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-pyrido[3,2-c]azepine (PubChem CID 82416494) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is (4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-pyrido[3,2-c]azepine.

Molecular Properties

Compound Name(4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-pyrido[3,2-c]azepine
PubChem CID82416494
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name(4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-pyrido[3,2-c]azepine
SMILESC1CN[C@@H]2CCCNC[C@H]2C1
InChIInChI=1S/C9H18N2/c1-3-8-7-10-5-2-4-9(8)11-6-1/h8-11H,1-7H2/t8-,9-/m1/s1
InChIKeyNAFVRMPBZJBZRF-RKDXNWHRSA-N
XLogP0.74
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 40566318
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CID 154791283
2-cyclopentylpyrrolidine
CID 4031549
5-(azepan-3-yl)-1,4-diazepane
CID 134482589
2-cycloheptylpyrrolidine;hydrochloride
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(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine
CID 82418792
(3R)-3-(azetidin-3-yl)piperidine
CID 172571282
(5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine
CID 92720077
2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[b]pyridine;ethane
CID 142196659
2-pyrrolidin-2-ylpiperazine
CID 163488411
3-imidazolidin-2-ylpiperidine
CID 175384485

Frequently Asked Questions

What is the IUPAC name of (4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-pyrido[3,2-c]azepine?
The IUPAC name of (4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-pyrido[3,2-c]azepine (CID 82416494) is (4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-pyrido[3,2-c]azepine.
What is the SMILES notation for (4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-pyrido[3,2-c]azepine?
The canonical SMILES for (4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-pyrido[3,2-c]azepine is C1CN[C@@H]2CCCNC[C@H]2C1.
What is the InChIKey of (4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-pyrido[3,2-c]azepine?
The InChIKey is NAFVRMPBZJBZRF-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H18N2/c1-3-8-7-10-5-2-4-9(8)11-6-1/h8-11H,1-7H2/t8-,9-/m1/s1.
What are the key properties of (4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-pyrido[3,2-c]azepine?
(4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-pyrido[3,2-c]azepine has a molecular weight of 154.26 g/mol, XLogP of 0.74, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-pyrido[3,2-c]azepine is sourced from PubChem (CID 82416494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).