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

C30H35N3O3 — CID 45488886

IUPAC[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccccc2-c2nc3cc(C)ccn3c2NC(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C30H35N3O3/c1-20-15-16-33-25(17-20)31-26(27(33)32-30(5,6)19-29(2,3)4)23-13-8-9-14-24(23)36-28(34)21-11-10-12-22(18-21)35-7/h8-18,32H,19H2,1-7H3
InChIKeyAVYQLXAXSDWWCU-UHFFFAOYSA-N
MW485.63 g/mol
LogP7.16
Rot. Bonds7

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

[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate (PubChem CID 45488886) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate
PubChem CID45488886
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccccc2-c2nc3cc(C)ccn3c2NC(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C30H35N3O3/c1-20-15-16-33-25(17-20)31-26(27(33)32-30(5,6)19-29(2,3)4)23-13-8-9-14-24(23)36-28(34)21-11-10-12-22(18-21)35-7/h8-18,32H,19H2,1-7H3
InChIKeyAVYQLXAXSDWWCU-UHFFFAOYSA-N
XLogP7.16
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate?
The IUPAC name of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate (CID 45488886) is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate.
What is the SMILES notation for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate?
The canonical SMILES for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccccc2-c2nc3cc(C)ccn3c2NC(C)(C)CC(C)(C)C)c1.
What is the InChIKey of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate?
The InChIKey is AVYQLXAXSDWWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-20-15-16-33-25(17-20)31-26(27(33)32-30(5,6)19-29(2,3)4)23-13-8-9-14-24(23)36-28(34)21-11-10-12-22(18-21)35-7/h8-18,32H,19H2,1-7H3.
What are the key properties of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate?
[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate has a molecular weight of 485.63 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 45488886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).