9-(2-cyclopropylethoxy)-N-(dimethylaminomethylidene)-2-oxo-6-propan-2-yl-10-(1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxamide

C28H32N4O3S — CID 150914424

IUPAC9-(2-cyclopropylethoxy)-N-(dimethylaminomethylidene)-2-oxo-6-propan-2-yl-10-(1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
SMILESCC(C)C1Cc2cc(OCCC3CC3)c(-c3nccs3)cc2-c2cc(=O)c(C(=O)/N=C/N(C)C)cn21
InChIInChI=1S/C28H32N4O3S/c1-17(2)23-11-19-12-26(35-9-7-18-5-6-18)21(28-29-8-10-36-28)13-20(19)24-14-25(33)22(15-32(23)24)27(34)30-16-31(3)4/h8,10,12-18,23H,5-7,9,11H2,1-4H3/b30-16+
InChIKeyLCRKYQIZCNRWGD-OKCVXOCRSA-N
MW504.66 g/mol
LogP5.30
Rot. Bonds8

About 9-(2-cyclopropylethoxy)-N-(dimethylaminomethylidene)-2-oxo-6-propan-2-yl-10-(1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxamide

9-(2-cyclopropylethoxy)-N-(dimethylaminomethylidene)-2-oxo-6-propan-2-yl-10-(1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxamide (PubChem CID 150914424) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 9-(2-cyclopropylethoxy)-N-(dimethylaminomethylidene)-2-oxo-6-propan-2-yl-10-(1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxamide.

Molecular Properties

Compound Name9-(2-cyclopropylethoxy)-N-(dimethylaminomethylidene)-2-oxo-6-propan-2-yl-10-(1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
PubChem CID150914424
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC Name9-(2-cyclopropylethoxy)-N-(dimethylaminomethylidene)-2-oxo-6-propan-2-yl-10-(1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
SMILESCC(C)C1Cc2cc(OCCC3CC3)c(-c3nccs3)cc2-c2cc(=O)c(C(=O)/N=C/N(C)C)cn21
InChIInChI=1S/C28H32N4O3S/c1-17(2)23-11-19-12-26(35-9-7-18-5-6-18)21(28-29-8-10-36-28)13-20(19)24-14-25(33)22(15-32(23)24)27(34)30-16-31(3)4/h8,10,12-18,23H,5-7,9,11H2,1-4H3/b30-16+
InChIKeyLCRKYQIZCNRWGD-OKCVXOCRSA-N
XLogP5.30
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2-cyclopropylethoxy)-N-(dimethylaminomethylidene)-2-oxo-6-propan-2-yl-10-(1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxamide?
The IUPAC name of 9-(2-cyclopropylethoxy)-N-(dimethylaminomethylidene)-2-oxo-6-propan-2-yl-10-(1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxamide (CID 150914424) is 9-(2-cyclopropylethoxy)-N-(dimethylaminomethylidene)-2-oxo-6-propan-2-yl-10-(1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxamide.
What is the SMILES notation for 9-(2-cyclopropylethoxy)-N-(dimethylaminomethylidene)-2-oxo-6-propan-2-yl-10-(1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxamide?
The canonical SMILES for 9-(2-cyclopropylethoxy)-N-(dimethylaminomethylidene)-2-oxo-6-propan-2-yl-10-(1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxamide is CC(C)C1Cc2cc(OCCC3CC3)c(-c3nccs3)cc2-c2cc(=O)c(C(=O)/N=C/N(C)C)cn21.
What is the InChIKey of 9-(2-cyclopropylethoxy)-N-(dimethylaminomethylidene)-2-oxo-6-propan-2-yl-10-(1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxamide?
The InChIKey is LCRKYQIZCNRWGD-OKCVXOCRSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-17(2)23-11-19-12-26(35-9-7-18-5-6-18)21(28-29-8-10-36-28)13-20(19)24-14-25(33)22(15-32(23)24)27(34)30-16-31(3)4/h8,10,12-18,23H,5-7,9,11H2,1-4H3/b30-16+.
What are the key properties of 9-(2-cyclopropylethoxy)-N-(dimethylaminomethylidene)-2-oxo-6-propan-2-yl-10-(1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxamide?
9-(2-cyclopropylethoxy)-N-(dimethylaminomethylidene)-2-oxo-6-propan-2-yl-10-(1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxamide has a molecular weight of 504.66 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-cyclopropylethoxy)-N-(dimethylaminomethylidene)-2-oxo-6-propan-2-yl-10-(1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxamide is sourced from PubChem (CID 150914424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).