tert-butyl N-[1-[6-[4-(4-pyrrolidin-2-yl-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclohexyl]carbamate

C40H46N6O2 — CID 123288949

IUPACtert-butyl N-[1-[6-[4-(4-pyrrolidin-2-yl-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2nc3ccc(-c4ccc(-c5ccc6c(c5)CCCc5[nH]c(C7CCCN7)nc5-6)cc4)cc3[nH]2)CCCCC1
InChIInChI=1S/C40H46N6O2/c1-39(2,3)48-38(47)46-40(20-5-4-6-21-40)37-43-31-19-17-28(24-34(31)44-37)26-14-12-25(13-15-26)27-16-18-30-29(23-27)9-7-10-32-35(30)45-36(42-32)33-11-8-22-41-33/h12-19,23-24,33,41H,4-11,20-22H2,1-3H3,(H,42,45)(H,43,44)(H,46,47)
InChIKeyXJXRTDWCJRRUMC-UHFFFAOYSA-N
MW642.85 g/mol
LogP8.88
Rot. Bonds5

About tert-butyl N-[1-[6-[4-(4-pyrrolidin-2-yl-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclohexyl]carbamate

tert-butyl N-[1-[6-[4-(4-pyrrolidin-2-yl-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclohexyl]carbamate (PubChem CID 123288949) has the molecular formula C40H46N6O2 and a molecular weight of 642.85 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[4-(4-pyrrolidin-2-yl-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[4-(4-pyrrolidin-2-yl-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclohexyl]carbamate
PubChem CID123288949
Molecular FormulaC40H46N6O2
Molecular Weight642.85 g/mol
Exact Mass642.37
IUPAC Nametert-butyl N-[1-[6-[4-(4-pyrrolidin-2-yl-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2nc3ccc(-c4ccc(-c5ccc6c(c5)CCCc5[nH]c(C7CCCN7)nc5-6)cc4)cc3[nH]2)CCCCC1
InChIInChI=1S/C40H46N6O2/c1-39(2,3)48-38(47)46-40(20-5-4-6-21-40)37-43-31-19-17-28(24-34(31)44-37)26-14-12-25(13-15-26)27-16-18-30-29(23-27)9-7-10-32-35(30)45-36(42-32)33-11-8-22-41-33/h12-19,23-24,33,41H,4-11,20-22H2,1-3H3,(H,42,45)(H,43,44)(H,46,47)
InChIKeyXJXRTDWCJRRUMC-UHFFFAOYSA-N
XLogP8.88
TPSA107.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.85
LogP ≤ 58.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[6-[4-(4-pyrrolidin-2-yl-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[4-(4-pyrrolidin-2-yl-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-[4-(4-pyrrolidin-2-yl-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclohexyl]carbamate (CID 123288949) is tert-butyl N-[1-[6-[4-(4-pyrrolidin-2-yl-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[4-(4-pyrrolidin-2-yl-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[4-(4-pyrrolidin-2-yl-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1(c2nc3ccc(-c4ccc(-c5ccc6c(c5)CCCc5[nH]c(C7CCCN7)nc5-6)cc4)cc3[nH]2)CCCCC1.
What is the InChIKey of tert-butyl N-[1-[6-[4-(4-pyrrolidin-2-yl-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclohexyl]carbamate?
The InChIKey is XJXRTDWCJRRUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N6O2/c1-39(2,3)48-38(47)46-40(20-5-4-6-21-40)37-43-31-19-17-28(24-34(31)44-37)26-14-12-25(13-15-26)27-16-18-30-29(23-27)9-7-10-32-35(30)45-36(42-32)33-11-8-22-41-33/h12-19,23-24,33,41H,4-11,20-22H2,1-3H3,(H,42,45)(H,43,44)(H,46,47).
What are the key properties of tert-butyl N-[1-[6-[4-(4-pyrrolidin-2-yl-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclohexyl]carbamate?
tert-butyl N-[1-[6-[4-(4-pyrrolidin-2-yl-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclohexyl]carbamate has a molecular weight of 642.85 g/mol, XLogP of 8.88, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-[4-(4-pyrrolidin-2-yl-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 123288949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).