trans-(1S,2S)-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide

C24H26N4O2 — CID 53482017

IUPACtrans-(1S,2S)-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(NCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C24H26N4O2/c29-23(20-16-19(20)17-6-2-1-3-7-17)25-12-15-27-13-10-18(11-14-27)28-22-9-5-4-8-21(22)26-24(28)30/h1-10,19-20H,11-16H2,(H,25,29)(H,26,30)/t19-,20+/m1/s1
InChIKeyRAIGVSKXRNPXFV-UXHICEINSA-N
MW402.50 g/mol
LogP2.80
Rot. Bonds6

About trans-(1S,2S)-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 53482017) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is trans-(1S,2S)-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID53482017
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Nametrans-(1S,2S)-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(NCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C24H26N4O2/c29-23(20-16-19(20)17-6-2-1-3-7-17)25-12-15-27-13-10-18(11-14-27)28-22-9-5-4-8-21(22)26-24(28)30/h1-10,19-20H,11-16H2,(H,25,29)(H,26,30)/t19-,20+/m1/s1
InChIKeyRAIGVSKXRNPXFV-UXHICEINSA-N
XLogP2.80
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide (CID 53482017) is trans-(1S,2S)-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide is O=C(NCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2S)-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is RAIGVSKXRNPXFV-UXHICEINSA-N. The full InChI is InChI=1S/C24H26N4O2/c29-23(20-16-19(20)17-6-2-1-3-7-17)25-12-15-27-13-10-18(11-14-27)28-22-9-5-4-8-21(22)26-24(28)30/h1-10,19-20H,11-16H2,(H,25,29)(H,26,30)/t19-,20+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 53482017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).