4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide

C25H29ClN4O — CID 170271661

IUPAC4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
SMILESO=C(NCN1CCCC1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C25H29ClN4O/c26-21-7-8-22-20(16-21)6-5-19-4-3-11-27-24(19)23(22)18-9-14-30(15-10-18)25(31)28-17-29-12-1-2-13-29/h3-4,7-8,11,16H,1-2,5-6,9-10,12-15,17H2,(H,28,31)
InChIKeyQVUIUMPYGXOGDF-UHFFFAOYSA-N
MW436.99 g/mol
LogP4.49
Rot. Bonds2

About 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide

4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide (PubChem CID 170271661) has the molecular formula C25H29ClN4O and a molecular weight of 436.99 g/mol. Its IUPAC name is 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
PubChem CID170271661
Molecular FormulaC25H29ClN4O
Molecular Weight436.99 g/mol
Exact Mass436.20
IUPAC Name4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
SMILESO=C(NCN1CCCC1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C25H29ClN4O/c26-21-7-8-22-20(16-21)6-5-19-4-3-11-27-24(19)23(22)18-9-14-30(15-10-18)25(31)28-17-29-12-1-2-13-29/h3-4,7-8,11,16H,1-2,5-6,9-10,12-15,17H2,(H,28,31)
InChIKeyQVUIUMPYGXOGDF-UHFFFAOYSA-N
XLogP4.49
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.99
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide?
The IUPAC name of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide (CID 170271661) is 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide?
The canonical SMILES for 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide is O=C(NCN1CCCC1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide?
The InChIKey is QVUIUMPYGXOGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O/c26-21-7-8-22-20(16-21)6-5-19-4-3-11-27-24(19)23(22)18-9-14-30(15-10-18)25(31)28-17-29-12-1-2-13-29/h3-4,7-8,11,16H,1-2,5-6,9-10,12-15,17H2,(H,28,31).
What are the key properties of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide?
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide has a molecular weight of 436.99 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide is sourced from PubChem (CID 170271661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).