N-[(Z)-[(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]pyridine-4-carboxamide

C25H32N4O3 — CID 51506298

IUPACN-[(Z)-[(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]pyridine-4-carboxamide
SMILESCOc1cc2c(cc1OC)[C@@H]1C/C(=N/NC(=O)c3ccncc3)[C@@H](CC(C)C)CN1CC2
InChIInChI=1S/C25H32N4O3/c1-16(2)11-19-15-29-10-7-18-12-23(31-3)24(32-4)13-20(18)22(29)14-21(19)27-28-25(30)17-5-8-26-9-6-17/h5-6,8-9,12-13,16,19,22H,7,10-11,14-15H2,1-4H3,(H,28,30)/b27-21-/t19-,22-/m0/s1
InChIKeyLKWDAVXTJZZGHT-PYJIEWMWSA-N
MW436.56 g/mol
LogP3.85
Rot. Bonds6

About N-[(Z)-[(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]pyridine-4-carboxamide

N-[(Z)-[(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]pyridine-4-carboxamide (PubChem CID 51506298) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[(Z)-[(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]pyridine-4-carboxamide
PubChem CID51506298
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC NameN-[(Z)-[(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]pyridine-4-carboxamide
SMILESCOc1cc2c(cc1OC)[C@@H]1C/C(=N/NC(=O)c3ccncc3)[C@@H](CC(C)C)CN1CC2
InChIInChI=1S/C25H32N4O3/c1-16(2)11-19-15-29-10-7-18-12-23(31-3)24(32-4)13-20(18)22(29)14-21(19)27-28-25(30)17-5-8-26-9-6-17/h5-6,8-9,12-13,16,19,22H,7,10-11,14-15H2,1-4H3,(H,28,30)/b27-21-/t19-,22-/m0/s1
InChIKeyLKWDAVXTJZZGHT-PYJIEWMWSA-N
XLogP3.85
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[(Z)-[(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]pyridine-4-carboxamide (CID 51506298) is N-[(Z)-[(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(Z)-[(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(Z)-[(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]pyridine-4-carboxamide is COc1cc2c(cc1OC)[C@@H]1C/C(=N/NC(=O)c3ccncc3)[C@@H](CC(C)C)CN1CC2.
What is the InChIKey of N-[(Z)-[(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]pyridine-4-carboxamide?
The InChIKey is LKWDAVXTJZZGHT-PYJIEWMWSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-16(2)11-19-15-29-10-7-18-12-23(31-3)24(32-4)13-20(18)22(29)14-21(19)27-28-25(30)17-5-8-26-9-6-17/h5-6,8-9,12-13,16,19,22H,7,10-11,14-15H2,1-4H3,(H,28,30)/b27-21-/t19-,22-/m0/s1.
What are the key properties of N-[(Z)-[(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]pyridine-4-carboxamide?
N-[(Z)-[(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]pyridine-4-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 51506298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).