tert-butyl N-[4-[7-carbamoyl-3-(8-chloroquinolin-4-yl)-2-cyclopropylbenzimidazol-5-yl]-2-pyridinyl]carbamate

C30H27ClN6O3 — CID 140855035

IUPACtert-butyl N-[4-[7-carbamoyl-3-(8-chloroquinolin-4-yl)-2-cyclopropylbenzimidazol-5-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2cc(C(N)=O)c3nc(C4CC4)n(-c4ccnc5c(Cl)cccc45)c3c2)ccn1
InChIInChI=1S/C30H27ClN6O3/c1-30(2,3)40-29(39)35-24-15-17(9-11-33-24)18-13-20(27(32)38)26-23(14-18)37(28(36-26)16-7-8-16)22-10-12-34-25-19(22)5-4-6-21(25)31/h4-6,9-16H,7-8H2,1-3H3,(H2,32,38)(H,33,35,39)
InChIKeyUIGOZTSWUJKKSA-UHFFFAOYSA-N
MW555.04 g/mol
LogP6.61
Rot. Bonds5

About tert-butyl N-[4-[7-carbamoyl-3-(8-chloroquinolin-4-yl)-2-cyclopropylbenzimidazol-5-yl]-2-pyridinyl]carbamate

tert-butyl N-[4-[7-carbamoyl-3-(8-chloroquinolin-4-yl)-2-cyclopropylbenzimidazol-5-yl]-2-pyridinyl]carbamate (PubChem CID 140855035) has the molecular formula C30H27ClN6O3 and a molecular weight of 555.04 g/mol. Its IUPAC name is tert-butyl N-[4-[7-carbamoyl-3-(8-chloroquinolin-4-yl)-2-cyclopropylbenzimidazol-5-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[7-carbamoyl-3-(8-chloroquinolin-4-yl)-2-cyclopropylbenzimidazol-5-yl]-2-pyridinyl]carbamate
PubChem CID140855035
Molecular FormulaC30H27ClN6O3
Molecular Weight555.04 g/mol
Exact Mass554.18
IUPAC Nametert-butyl N-[4-[7-carbamoyl-3-(8-chloroquinolin-4-yl)-2-cyclopropylbenzimidazol-5-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2cc(C(N)=O)c3nc(C4CC4)n(-c4ccnc5c(Cl)cccc45)c3c2)ccn1
InChIInChI=1S/C30H27ClN6O3/c1-30(2,3)40-29(39)35-24-15-17(9-11-33-24)18-13-20(27(32)38)26-23(14-18)37(28(36-26)16-7-8-16)22-10-12-34-25-19(22)5-4-6-21(25)31/h4-6,9-16H,7-8H2,1-3H3,(H2,32,38)(H,33,35,39)
InChIKeyUIGOZTSWUJKKSA-UHFFFAOYSA-N
XLogP6.61
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.04
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[7-carbamoyl-3-(8-chloroquinolin-4-yl)-2-cyclopropylbenzimidazol-5-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[7-carbamoyl-3-(8-chloroquinolin-4-yl)-2-cyclopropylbenzimidazol-5-yl]-2-pyridinyl]carbamate (CID 140855035) is tert-butyl N-[4-[7-carbamoyl-3-(8-chloroquinolin-4-yl)-2-cyclopropylbenzimidazol-5-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[7-carbamoyl-3-(8-chloroquinolin-4-yl)-2-cyclopropylbenzimidazol-5-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[7-carbamoyl-3-(8-chloroquinolin-4-yl)-2-cyclopropylbenzimidazol-5-yl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(-c2cc(C(N)=O)c3nc(C4CC4)n(-c4ccnc5c(Cl)cccc45)c3c2)ccn1.
What is the InChIKey of tert-butyl N-[4-[7-carbamoyl-3-(8-chloroquinolin-4-yl)-2-cyclopropylbenzimidazol-5-yl]-2-pyridinyl]carbamate?
The InChIKey is UIGOZTSWUJKKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN6O3/c1-30(2,3)40-29(39)35-24-15-17(9-11-33-24)18-13-20(27(32)38)26-23(14-18)37(28(36-26)16-7-8-16)22-10-12-34-25-19(22)5-4-6-21(25)31/h4-6,9-16H,7-8H2,1-3H3,(H2,32,38)(H,33,35,39).
What are the key properties of tert-butyl N-[4-[7-carbamoyl-3-(8-chloroquinolin-4-yl)-2-cyclopropylbenzimidazol-5-yl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[7-carbamoyl-3-(8-chloroquinolin-4-yl)-2-cyclopropylbenzimidazol-5-yl]-2-pyridinyl]carbamate has a molecular weight of 555.04 g/mol, XLogP of 6.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[7-carbamoyl-3-(8-chloroquinolin-4-yl)-2-cyclopropylbenzimidazol-5-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 140855035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).