tert-butyl 3-[4-(dibenzylamino)-6-methylimidazo[4,5-c]pyridin-1-yl]-3-methylazetidine-1-carboxylate

C30H35N5O2 — CID 175669772

IUPACtert-butyl 3-[4-(dibenzylamino)-6-methylimidazo[4,5-c]pyridin-1-yl]-3-methylazetidine-1-carboxylate
SMILESCc1cc2c(ncn2C2(C)CN(C(=O)OC(C)(C)C)C2)c(N(Cc2ccccc2)Cc2ccccc2)n1
InChIInChI=1S/C30H35N5O2/c1-22-16-25-26(31-21-35(25)30(5)19-34(20-30)28(36)37-29(2,3)4)27(32-22)33(17-23-12-8-6-9-13-23)18-24-14-10-7-11-15-24/h6-16,21H,17-20H2,1-5H3
InChIKeyPPWYGOSUJOKEDE-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.91
Rot. Bonds6

About tert-butyl 3-[4-(dibenzylamino)-6-methylimidazo[4,5-c]pyridin-1-yl]-3-methylazetidine-1-carboxylate

tert-butyl 3-[4-(dibenzylamino)-6-methylimidazo[4,5-c]pyridin-1-yl]-3-methylazetidine-1-carboxylate (PubChem CID 175669772) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is tert-butyl 3-[4-(dibenzylamino)-6-methylimidazo[4,5-c]pyridin-1-yl]-3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(dibenzylamino)-6-methylimidazo[4,5-c]pyridin-1-yl]-3-methylazetidine-1-carboxylate
PubChem CID175669772
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC Nametert-butyl 3-[4-(dibenzylamino)-6-methylimidazo[4,5-c]pyridin-1-yl]-3-methylazetidine-1-carboxylate
SMILESCc1cc2c(ncn2C2(C)CN(C(=O)OC(C)(C)C)C2)c(N(Cc2ccccc2)Cc2ccccc2)n1
InChIInChI=1S/C30H35N5O2/c1-22-16-25-26(31-21-35(25)30(5)19-34(20-30)28(36)37-29(2,3)4)27(32-22)33(17-23-12-8-6-9-13-23)18-24-14-10-7-11-15-24/h6-16,21H,17-20H2,1-5H3
InChIKeyPPWYGOSUJOKEDE-UHFFFAOYSA-N
XLogP5.91
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(dibenzylamino)-6-methylimidazo[4,5-c]pyridin-1-yl]-3-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(dibenzylamino)-6-methylimidazo[4,5-c]pyridin-1-yl]-3-methylazetidine-1-carboxylate (CID 175669772) is tert-butyl 3-[4-(dibenzylamino)-6-methylimidazo[4,5-c]pyridin-1-yl]-3-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(dibenzylamino)-6-methylimidazo[4,5-c]pyridin-1-yl]-3-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(dibenzylamino)-6-methylimidazo[4,5-c]pyridin-1-yl]-3-methylazetidine-1-carboxylate is Cc1cc2c(ncn2C2(C)CN(C(=O)OC(C)(C)C)C2)c(N(Cc2ccccc2)Cc2ccccc2)n1.
What is the InChIKey of tert-butyl 3-[4-(dibenzylamino)-6-methylimidazo[4,5-c]pyridin-1-yl]-3-methylazetidine-1-carboxylate?
The InChIKey is PPWYGOSUJOKEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-22-16-25-26(31-21-35(25)30(5)19-34(20-30)28(36)37-29(2,3)4)27(32-22)33(17-23-12-8-6-9-13-23)18-24-14-10-7-11-15-24/h6-16,21H,17-20H2,1-5H3.
What are the key properties of tert-butyl 3-[4-(dibenzylamino)-6-methylimidazo[4,5-c]pyridin-1-yl]-3-methylazetidine-1-carboxylate?
tert-butyl 3-[4-(dibenzylamino)-6-methylimidazo[4,5-c]pyridin-1-yl]-3-methylazetidine-1-carboxylate has a molecular weight of 497.64 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(dibenzylamino)-6-methylimidazo[4,5-c]pyridin-1-yl]-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 175669772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).