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

C33H35N3O2 — CID 4317609

IUPAC[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate
SMILESCc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)c3ccc4ccccc4c3)nc2c1
InChIInChI=1S/C33H35N3O2/c1-22-17-18-36-28(19-22)34-29(30(36)35-33(5,6)21-32(2,3)4)26-13-9-10-14-27(26)38-31(37)25-16-15-23-11-7-8-12-24(23)20-25/h7-20,35H,21H2,1-6H3
InChIKeyQYPCBFHVFIHYJU-UHFFFAOYSA-N
MW505.66 g/mol
LogP8.31
Rot. Bonds6

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

[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate (PubChem CID 4317609) has the molecular formula C33H35N3O2 and a molecular weight of 505.66 g/mol. Its IUPAC name is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate
PubChem CID4317609
Molecular FormulaC33H35N3O2
Molecular Weight505.66 g/mol
Exact Mass505.27
IUPAC Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate
SMILESCc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)c3ccc4ccccc4c3)nc2c1
InChIInChI=1S/C33H35N3O2/c1-22-17-18-36-28(19-22)34-29(30(36)35-33(5,6)21-32(2,3)4)26-13-9-10-14-27(26)38-31(37)25-16-15-23-11-7-8-12-24(23)20-25/h7-20,35H,21H2,1-6H3
InChIKeyQYPCBFHVFIHYJU-UHFFFAOYSA-N
XLogP8.31
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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] naphthalene-2-carboxylate?
The IUPAC name of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate (CID 4317609) is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate.
What is the SMILES notation for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate?
The canonical SMILES for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate is Cc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)c3ccc4ccccc4c3)nc2c1.
What is the InChIKey of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate?
The InChIKey is QYPCBFHVFIHYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O2/c1-22-17-18-36-28(19-22)34-29(30(36)35-33(5,6)21-32(2,3)4)26-13-9-10-14-27(26)38-31(37)25-16-15-23-11-7-8-12-24(23)20-25/h7-20,35H,21H2,1-6H3.
What are the key properties of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate?
[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate has a molecular weight of 505.66 g/mol, XLogP of 8.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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] naphthalene-2-carboxylate is sourced from PubChem (CID 4317609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).