ethyl 1-[4-[4-[4-[(6-cyclopentyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C32H33N3O3 — CID 89451362

IUPACethyl 1-[4-[4-[4-[(6-cyclopentyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Nc4cccc(C5CCCC5)n4)cc3)cc2)CC1
InChIInChI=1S/C32H33N3O3/c1-3-37-31(36)32(19-20-32)26-17-15-23(16-18-26)22-11-13-25(14-12-22)30-29(21(2)35-38-30)34-28-10-6-9-27(33-28)24-7-4-5-8-24/h6,9-18,24H,3-5,7-8,19-20H2,1-2H3,(H,33,34)
InChIKeyKFSAOQCQDHCHIT-UHFFFAOYSA-N
MW507.63 g/mol
LogP7.71
Rot. Bonds8

About ethyl 1-[4-[4-[4-[(6-cyclopentyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[4-[(6-cyclopentyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 89451362) has the molecular formula C32H33N3O3 and a molecular weight of 507.63 g/mol. Its IUPAC name is ethyl 1-[4-[4-[4-[(6-cyclopentyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[4-[(6-cyclopentyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID89451362
Molecular FormulaC32H33N3O3
Molecular Weight507.63 g/mol
Exact Mass507.25
IUPAC Nameethyl 1-[4-[4-[4-[(6-cyclopentyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Nc4cccc(C5CCCC5)n4)cc3)cc2)CC1
InChIInChI=1S/C32H33N3O3/c1-3-37-31(36)32(19-20-32)26-17-15-23(16-18-26)22-11-13-25(14-12-22)30-29(21(2)35-38-30)34-28-10-6-9-27(33-28)24-7-4-5-8-24/h6,9-18,24H,3-5,7-8,19-20H2,1-2H3,(H,33,34)
InChIKeyKFSAOQCQDHCHIT-UHFFFAOYSA-N
XLogP7.71
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[4-[(6-cyclopentyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[4-[(6-cyclopentyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 89451362) is ethyl 1-[4-[4-[4-[(6-cyclopentyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[4-[(6-cyclopentyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[4-[(6-cyclopentyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Nc4cccc(C5CCCC5)n4)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-[4-[(6-cyclopentyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is KFSAOQCQDHCHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O3/c1-3-37-31(36)32(19-20-32)26-17-15-23(16-18-26)22-11-13-25(14-12-22)30-29(21(2)35-38-30)34-28-10-6-9-27(33-28)24-7-4-5-8-24/h6,9-18,24H,3-5,7-8,19-20H2,1-2H3,(H,33,34).
What are the key properties of ethyl 1-[4-[4-[4-[(6-cyclopentyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[4-[(6-cyclopentyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[4-[(6-cyclopentyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 89451362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).