tert-butyl N-[(1R,5S)-3-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

C23H26ClN5O2 — CID 67988638

IUPACtert-butyl N-[(1R,5S)-3-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
SMILESCn1c(-c2cc(N3C[C@@H]4C(NC(=O)OC(C)(C)C)[C@@H]4C3)ncc2Cl)nc2ccccc21
InChIInChI=1S/C23H26ClN5O2/c1-23(2,3)31-22(30)27-20-14-11-29(12-15(14)20)19-9-13(16(24)10-25-19)21-26-17-7-5-6-8-18(17)28(21)4/h5-10,14-15,20H,11-12H2,1-4H3,(H,27,30)/t14-,15+,20?
InChIKeyFSRUBQMFPARBSB-DBIVSCPCSA-N
MW439.95 g/mol
LogP4.25
Rot. Bonds3

About tert-butyl N-[(1R,5S)-3-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

tert-butyl N-[(1R,5S)-3-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (PubChem CID 67988638) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is tert-butyl N-[(1R,5S)-3-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,5S)-3-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
PubChem CID67988638
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC Nametert-butyl N-[(1R,5S)-3-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
SMILESCn1c(-c2cc(N3C[C@@H]4C(NC(=O)OC(C)(C)C)[C@@H]4C3)ncc2Cl)nc2ccccc21
InChIInChI=1S/C23H26ClN5O2/c1-23(2,3)31-22(30)27-20-14-11-29(12-15(14)20)19-9-13(16(24)10-25-19)21-26-17-7-5-6-8-18(17)28(21)4/h5-10,14-15,20H,11-12H2,1-4H3,(H,27,30)/t14-,15+,20?
InChIKeyFSRUBQMFPARBSB-DBIVSCPCSA-N
XLogP4.25
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1R,5S)-3-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate with MolForge

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Related Compounds

(1R,5S)-3-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-[dihydroxy(methyl)-λ4-sulfanyl]-3-azabicyclo[3.1.0]hexan-6-amine
CID 162144867
1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-[dihydroxy(propyl)-λ4-sulfanyl]azetidin-3-amine
CID 159236022
1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone
CID 67971928
2-[5-chloro-2-(3-methylpiperidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole
CID 123584150
2-[5-chloro-2-(3-methylsulfonylpyrrolidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole
CID 67971565
2-[5-chloro-2-(4-prop-1-en-2-ylpiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole
CID 67988569
2-[5-chloro-2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole
CID 67971570
[(3S,4S)-1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]methanol
CID 67988720
3-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide
CID 123191728
2-[5-chloro-2-(5-methylidene-1,4-diazepan-1-yl)-4-pyridinyl]-1-methylbenzimidazole
CID 67988594
1-[1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]piperazine-2,3-dione
CID 67971818
1-[1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]-1,4-diazepan-5-one
CID 67971123

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,5S)-3-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,5S)-3-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (CID 67988638) is tert-butyl N-[(1R,5S)-3-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,5S)-3-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,5S)-3-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is Cn1c(-c2cc(N3C[C@@H]4C(NC(=O)OC(C)(C)C)[C@@H]4C3)ncc2Cl)nc2ccccc21.
What is the InChIKey of tert-butyl N-[(1R,5S)-3-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The InChIKey is FSRUBQMFPARBSB-DBIVSCPCSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c1-23(2,3)31-22(30)27-20-14-11-29(12-15(14)20)19-9-13(16(24)10-25-19)21-26-17-7-5-6-8-18(17)28(21)4/h5-10,14-15,20H,11-12H2,1-4H3,(H,27,30)/t14-,15+,20?.
What are the key properties of tert-butyl N-[(1R,5S)-3-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
tert-butyl N-[(1R,5S)-3-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate has a molecular weight of 439.95 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,5S)-3-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is sourced from PubChem (CID 67988638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).