(1R,3S,4S)-3-[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]-N-(4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide

C27H32N4O2 — CID 155565383

IUPAC(1R,3S,4S)-3-[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]-N-(4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2c2nc3c(OCC4CC4)cccc3[nH]2)cc1
InChIInChI=1S/C27H32N4O2/c1-16(2)18-8-11-20(12-9-18)28-27(32)31-21-13-10-19(14-21)25(31)26-29-22-4-3-5-23(24(22)30-26)33-15-17-6-7-17/h3-5,8-9,11-12,16-17,19,21,25H,6-7,10,13-15H2,1-2H3,(H,28,32)(H,29,30)/t19-,21+,25-/m0/s1
InChIKeyDHWQYJKHRLGZMI-HWHXTQLESA-N
MW444.58 g/mol
LogP6.23
Rot. Bonds6

About (1R,3S,4S)-3-[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]-N-(4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide

(1R,3S,4S)-3-[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]-N-(4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 155565383) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (1R,3S,4S)-3-[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]-N-(4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-3-[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]-N-(4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID155565383
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name(1R,3S,4S)-3-[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]-N-(4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2c2nc3c(OCC4CC4)cccc3[nH]2)cc1
InChIInChI=1S/C27H32N4O2/c1-16(2)18-8-11-20(12-9-18)28-27(32)31-21-13-10-19(14-21)25(31)26-29-22-4-3-5-23(24(22)30-26)33-15-17-6-7-17/h3-5,8-9,11-12,16-17,19,21,25H,6-7,10,13-15H2,1-2H3,(H,28,32)(H,29,30)/t19-,21+,25-/m0/s1
InChIKeyDHWQYJKHRLGZMI-HWHXTQLESA-N
XLogP6.23
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,3S,4S)-3-[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]-N-(4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-3-[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]-N-(4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,3S,4S)-3-[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]-N-(4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 155565383) is (1R,3S,4S)-3-[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]-N-(4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,3S,4S)-3-[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]-N-(4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,3S,4S)-3-[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]-N-(4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide is CC(C)c1ccc(NC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2c2nc3c(OCC4CC4)cccc3[nH]2)cc1.
What is the InChIKey of (1R,3S,4S)-3-[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]-N-(4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is DHWQYJKHRLGZMI-HWHXTQLESA-N. The full InChI is InChI=1S/C27H32N4O2/c1-16(2)18-8-11-20(12-9-18)28-27(32)31-21-13-10-19(14-21)25(31)26-29-22-4-3-5-23(24(22)30-26)33-15-17-6-7-17/h3-5,8-9,11-12,16-17,19,21,25H,6-7,10,13-15H2,1-2H3,(H,28,32)(H,29,30)/t19-,21+,25-/m0/s1.
What are the key properties of (1R,3S,4S)-3-[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]-N-(4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
(1R,3S,4S)-3-[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]-N-(4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-3-[4-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]-N-(4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 155565383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).