2,3,6-trimethyl-4-[(1-methyl-1-propan-2-ylpiperidin-1-ium-3-yl)methyl]-2,3,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepin-5-one

C22H40N3O+ — CID 123829996

IUPAC2,3,6-trimethyl-4-[(1-methyl-1-propan-2-ylpiperidin-1-ium-3-yl)methyl]-2,3,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepin-5-one
SMILESCC1C=CCC2NC(C)C(C)N(CC3CCC[N+](C)(C(C)C)C3)C(=O)C12
InChIInChI=1S/C22H40N3O/c1-15(2)25(6)12-8-10-19(14-25)13-24-18(5)17(4)23-20-11-7-9-16(3)21(20)22(24)26/h7,9,15-21,23H,8,10-14H2,1-6H3/q+1
InChIKeyPVLCAQTXGHMXDG-UHFFFAOYSA-N
MW362.58 g/mol
LogP3.04
Rot. Bonds3

About 2,3,6-trimethyl-4-[(1-methyl-1-propan-2-ylpiperidin-1-ium-3-yl)methyl]-2,3,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepin-5-one

2,3,6-trimethyl-4-[(1-methyl-1-propan-2-ylpiperidin-1-ium-3-yl)methyl]-2,3,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepin-5-one (PubChem CID 123829996) has the molecular formula C22H40N3O+ and a molecular weight of 362.58 g/mol. Its IUPAC name is 2,3,6-trimethyl-4-[(1-methyl-1-propan-2-ylpiperidin-1-ium-3-yl)methyl]-2,3,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name2,3,6-trimethyl-4-[(1-methyl-1-propan-2-ylpiperidin-1-ium-3-yl)methyl]-2,3,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepin-5-one
PubChem CID123829996
Molecular FormulaC22H40N3O+
Molecular Weight362.58 g/mol
Exact Mass362.32
IUPAC Name2,3,6-trimethyl-4-[(1-methyl-1-propan-2-ylpiperidin-1-ium-3-yl)methyl]-2,3,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepin-5-one
SMILESCC1C=CCC2NC(C)C(C)N(CC3CCC[N+](C)(C(C)C)C3)C(=O)C12
InChIInChI=1S/C22H40N3O/c1-15(2)25(6)12-8-10-19(14-25)13-24-18(5)17(4)23-20-11-7-9-16(3)21(20)22(24)26/h7,9,15-21,23H,8,10-14H2,1-6H3/q+1
InChIKeyPVLCAQTXGHMXDG-UHFFFAOYSA-N
XLogP3.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.58
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2,3,6-trimethyl-4-[(1-methyl-1-propan-2-ylpiperidin-1-ium-3-yl)methyl]-2,3,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepin-5-one with MolForge

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Related Compounds

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N-[2-(azepan-1-yl)ethyl]cyclohex-3-ene-1-carboxamide
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6-piperidin-4-yl-1-propan-2-yl-5,6-dihydro-2H-azepin-7-one
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1-(Cyclohex-3-ene-1-carbonyl)piperazine
CID 21183946
N-methyl-6-[(octadecylamino)methyl]-N-(3-piperidin-1-ylpropyl)cyclohex-3-ene-1-carboxamide
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(6E,10E)-N-(1-ethylpiperidin-3-yl)-3,7,11,15-tetramethylhexadeca-6,10,14-trienamide
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1-Cyclohex-2-en-1-yl-4-methyl-3-(methylamino)azepan-2-one
CID 22984660
1-Cyclohex-2-en-1-yl-5-methyl-3-(methylamino)azepan-2-one
CID 22984662
1-Cyclohex-3-en-1-yl-4-methyl-3-(methylamino)azepan-2-one
CID 22984668
1-Cyclohex-3-en-1-yl-5-methyl-3-(methylamino)azepan-2-one
CID 22984670

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trimethyl-4-[(1-methyl-1-propan-2-ylpiperidin-1-ium-3-yl)methyl]-2,3,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepin-5-one?
The IUPAC name of 2,3,6-trimethyl-4-[(1-methyl-1-propan-2-ylpiperidin-1-ium-3-yl)methyl]-2,3,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepin-5-one (CID 123829996) is 2,3,6-trimethyl-4-[(1-methyl-1-propan-2-ylpiperidin-1-ium-3-yl)methyl]-2,3,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepin-5-one.
What is the SMILES notation for 2,3,6-trimethyl-4-[(1-methyl-1-propan-2-ylpiperidin-1-ium-3-yl)methyl]-2,3,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepin-5-one?
The canonical SMILES for 2,3,6-trimethyl-4-[(1-methyl-1-propan-2-ylpiperidin-1-ium-3-yl)methyl]-2,3,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepin-5-one is CC1C=CCC2NC(C)C(C)N(CC3CCC[N+](C)(C(C)C)C3)C(=O)C12.
What is the InChIKey of 2,3,6-trimethyl-4-[(1-methyl-1-propan-2-ylpiperidin-1-ium-3-yl)methyl]-2,3,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepin-5-one?
The InChIKey is PVLCAQTXGHMXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N3O/c1-15(2)25(6)12-8-10-19(14-25)13-24-18(5)17(4)23-20-11-7-9-16(3)21(20)22(24)26/h7,9,15-21,23H,8,10-14H2,1-6H3/q+1.
What are the key properties of 2,3,6-trimethyl-4-[(1-methyl-1-propan-2-ylpiperidin-1-ium-3-yl)methyl]-2,3,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepin-5-one?
2,3,6-trimethyl-4-[(1-methyl-1-propan-2-ylpiperidin-1-ium-3-yl)methyl]-2,3,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepin-5-one has a molecular weight of 362.58 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethyl-4-[(1-methyl-1-propan-2-ylpiperidin-1-ium-3-yl)methyl]-2,3,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 123829996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).