(5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-(2-methoxyethyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one

C18H31N3O3 — CID 171147166

IUPAC(5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-(2-methoxyethyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
SMILESCOCCN1C(=O)CCC[C@H]2CN(C(=O)C=CCN(C)C)CC[C@H]21
InChIInChI=1S/C18H31N3O3/c1-19(2)10-5-8-17(22)20-11-9-16-15(14-20)6-4-7-18(23)21(16)12-13-24-3/h5,8,15-16H,4,6-7,9-14H2,1-3H3/t15-,16+/m0/s1
InChIKeyNZQLPPVQJJAXHQ-JKSUJKDBSA-N
MW337.46 g/mol
LogP0.98
Rot. Bonds6

About (5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-(2-methoxyethyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one

(5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-(2-methoxyethyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one (PubChem CID 171147166) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is (5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-(2-methoxyethyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one.

Molecular Properties

Compound Name(5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-(2-methoxyethyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
PubChem CID171147166
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name(5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-(2-methoxyethyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
SMILESCOCCN1C(=O)CCC[C@H]2CN(C(=O)C=CCN(C)C)CC[C@H]21
InChIInChI=1S/C18H31N3O3/c1-19(2)10-5-8-17(22)20-11-9-16-15(14-20)6-4-7-18(23)21(16)12-13-24-3/h5,8,15-16H,4,6-7,9-14H2,1-3H3/t15-,16+/m0/s1
InChIKeyNZQLPPVQJJAXHQ-JKSUJKDBSA-N
XLogP0.98
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-(2-methoxyethyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The IUPAC name of (5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-(2-methoxyethyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one (CID 171147166) is (5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-(2-methoxyethyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one.
What is the SMILES notation for (5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-(2-methoxyethyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The canonical SMILES for (5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-(2-methoxyethyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one is COCCN1C(=O)CCC[C@H]2CN(C(=O)C=CCN(C)C)CC[C@H]21.
What is the InChIKey of (5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-(2-methoxyethyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The InChIKey is NZQLPPVQJJAXHQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-19(2)10-5-8-17(22)20-11-9-16-15(14-20)6-4-7-18(23)21(16)12-13-24-3/h5,8,15-16H,4,6-7,9-14H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of (5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-(2-methoxyethyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
(5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-(2-methoxyethyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one has a molecular weight of 337.46 g/mol, XLogP of 0.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-(2-methoxyethyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one is sourced from PubChem (CID 171147166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).