(4aS,9aS)-1,9a-dimethyl-5-[(3-methyl-2-pyridinyl)methyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one

C18H27N3O — CID 155987511

IUPAC(4aS,9aS)-1,9a-dimethyl-5-[(3-methyl-2-pyridinyl)methyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one
SMILESCc1cccnc1CN1CCCC[C@@]2(C)[C@@H]1CCC(=O)N2C
InChIInChI=1S/C18H27N3O/c1-14-7-6-11-19-15(14)13-21-12-5-4-10-18(2)16(21)8-9-17(22)20(18)3/h6-7,11,16H,4-5,8-10,12-13H2,1-3H3/t16-,18-/m0/s1
InChIKeyULXRNMZTOOHACD-WMZOPIPTSA-N
MW301.43 g/mol
LogP2.76
Rot. Bonds2

About (4aS,9aS)-1,9a-dimethyl-5-[(3-methyl-2-pyridinyl)methyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one

(4aS,9aS)-1,9a-dimethyl-5-[(3-methyl-2-pyridinyl)methyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one (PubChem CID 155987511) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is (4aS,9aS)-1,9a-dimethyl-5-[(3-methyl-2-pyridinyl)methyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one.

Molecular Properties

Compound Name(4aS,9aS)-1,9a-dimethyl-5-[(3-methyl-2-pyridinyl)methyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one
PubChem CID155987511
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name(4aS,9aS)-1,9a-dimethyl-5-[(3-methyl-2-pyridinyl)methyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one
SMILESCc1cccnc1CN1CCCC[C@@]2(C)[C@@H]1CCC(=O)N2C
InChIInChI=1S/C18H27N3O/c1-14-7-6-11-19-15(14)13-21-12-5-4-10-18(2)16(21)8-9-17(22)20(18)3/h6-7,11,16H,4-5,8-10,12-13H2,1-3H3/t16-,18-/m0/s1
InChIKeyULXRNMZTOOHACD-WMZOPIPTSA-N
XLogP2.76
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,9aS)-1,9a-dimethyl-5-[(3-methyl-2-pyridinyl)methyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-1,9a-dimethyl-5-[(3-methyl-2-pyridinyl)methyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one?
The IUPAC name of (4aS,9aS)-1,9a-dimethyl-5-[(3-methyl-2-pyridinyl)methyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one (CID 155987511) is (4aS,9aS)-1,9a-dimethyl-5-[(3-methyl-2-pyridinyl)methyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one.
What is the SMILES notation for (4aS,9aS)-1,9a-dimethyl-5-[(3-methyl-2-pyridinyl)methyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one?
The canonical SMILES for (4aS,9aS)-1,9a-dimethyl-5-[(3-methyl-2-pyridinyl)methyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one is Cc1cccnc1CN1CCCC[C@@]2(C)[C@@H]1CCC(=O)N2C.
What is the InChIKey of (4aS,9aS)-1,9a-dimethyl-5-[(3-methyl-2-pyridinyl)methyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one?
The InChIKey is ULXRNMZTOOHACD-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H27N3O/c1-14-7-6-11-19-15(14)13-21-12-5-4-10-18(2)16(21)8-9-17(22)20(18)3/h6-7,11,16H,4-5,8-10,12-13H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of (4aS,9aS)-1,9a-dimethyl-5-[(3-methyl-2-pyridinyl)methyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one?
(4aS,9aS)-1,9a-dimethyl-5-[(3-methyl-2-pyridinyl)methyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one has a molecular weight of 301.43 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-1,9a-dimethyl-5-[(3-methyl-2-pyridinyl)methyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one is sourced from PubChem (CID 155987511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).