[2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-nitrobenzoate

C30H34N4O5 — CID 3928647

IUPAC[2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-nitrobenzoate
SMILESCOc1cc(-c2nc3cc(C)ccn3c2NC(C)(C)CC(C)(C)C)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H34N4O5/c1-19-13-14-33-25(15-19)31-26(27(33)32-30(5,6)18-29(2,3)4)20-11-12-23(24(17-20)38-7)39-28(35)21-9-8-10-22(16-21)34(36)37/h8-17,32H,18H2,1-7H3
InChIKeyDEJYQOMNLHYELB-UHFFFAOYSA-N
MW530.63 g/mol
LogP7.07
Rot. Bonds8

About [2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-nitrobenzoate

[2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-nitrobenzoate (PubChem CID 3928647) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is [2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-nitrobenzoate
PubChem CID3928647
Molecular FormulaC30H34N4O5
Molecular Weight530.63 g/mol
Exact Mass530.25
IUPAC Name[2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-nitrobenzoate
SMILESCOc1cc(-c2nc3cc(C)ccn3c2NC(C)(C)CC(C)(C)C)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H34N4O5/c1-19-13-14-33-25(15-19)31-26(27(33)32-30(5,6)18-29(2,3)4)20-11-12-23(24(17-20)38-7)39-28(35)21-9-8-10-22(16-21)34(36)37/h8-17,32H,18H2,1-7H3
InChIKeyDEJYQOMNLHYELB-UHFFFAOYSA-N
XLogP7.07
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 57.07
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dichlorobenzoate
CID 42658980
[2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] (E)-3-phenylprop-2-enoate
CID 6279426
[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate
CID 3958228
2-(3-methoxyphenyl)-7-methyl-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 3987356
N-[7-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-3-nitrobenzamide
CID 42694070
[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate
CID 3489460
[4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-1-carboxylate
CID 42658968
[4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4521142
[3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methoxybenzoate
CID 5027401
[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate
CID 4266714
2-(3,4-dimethoxyphenyl)-6-methyl-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 3573491
[4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate
CID 42658934

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-nitrobenzoate?
The IUPAC name of [2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-nitrobenzoate (CID 3928647) is [2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-nitrobenzoate?
The canonical SMILES for [2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-nitrobenzoate is COc1cc(-c2nc3cc(C)ccn3c2NC(C)(C)CC(C)(C)C)ccc1OC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-nitrobenzoate?
The InChIKey is DEJYQOMNLHYELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-19-13-14-33-25(15-19)31-26(27(33)32-30(5,6)18-29(2,3)4)20-11-12-23(24(17-20)38-7)39-28(35)21-9-8-10-22(16-21)34(36)37/h8-17,32H,18H2,1-7H3.
What are the key properties of [2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-nitrobenzoate?
[2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-nitrobenzoate has a molecular weight of 530.63 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 3928647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).