4-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine

C28H30ClN5O4 — CID 134817271

IUPAC4-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine
SMILESCOc1cc(OC)c(-c2cn3ccc(NC4CCC(NCc5ccc([N+](=O)[O-])cc5)CC4)cc3n2)cc1Cl
InChIInChI=1S/C28H30ClN5O4/c1-37-26-15-27(38-2)24(29)14-23(26)25-17-33-12-11-21(13-28(33)32-25)31-20-7-5-19(6-8-20)30-16-18-3-9-22(10-4-18)34(35)36/h3-4,9-15,17,19-20,30-31H,5-8,16H2,1-2H3
InChIKeyLGYQCBXDHOTMJD-UHFFFAOYSA-N
MW536.03 g/mol
LogP6.09
Rot. Bonds9

About 4-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine

4-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine (PubChem CID 134817271) has the molecular formula C28H30ClN5O4 and a molecular weight of 536.03 g/mol. Its IUPAC name is 4-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine
PubChem CID134817271
Molecular FormulaC28H30ClN5O4
Molecular Weight536.03 g/mol
Exact Mass535.20
IUPAC Name4-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine
SMILESCOc1cc(OC)c(-c2cn3ccc(NC4CCC(NCc5ccc([N+](=O)[O-])cc5)CC4)cc3n2)cc1Cl
InChIInChI=1S/C28H30ClN5O4/c1-37-26-15-27(38-2)24(29)14-23(26)25-17-33-12-11-21(13-28(33)32-25)31-20-7-5-19(6-8-20)30-16-18-3-9-22(10-4-18)34(35)36/h3-4,9-15,17,19-20,30-31H,5-8,16H2,1-2H3
InChIKeyLGYQCBXDHOTMJD-UHFFFAOYSA-N
XLogP6.09
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.03
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine (CID 134817271) is 4-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine is COc1cc(OC)c(-c2cn3ccc(NC4CCC(NCc5ccc([N+](=O)[O-])cc5)CC4)cc3n2)cc1Cl.
What is the InChIKey of 4-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine?
The InChIKey is LGYQCBXDHOTMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O4/c1-37-26-15-27(38-2)24(29)14-23(26)25-17-33-12-11-21(13-28(33)32-25)31-20-7-5-19(6-8-20)30-16-18-3-9-22(10-4-18)34(35)36/h3-4,9-15,17,19-20,30-31H,5-8,16H2,1-2H3.
What are the key properties of 4-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine?
4-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine has a molecular weight of 536.03 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 134817271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).