(1-ethyl-2-methylbenzimidazol-5-yl)-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]methanone

C20H25N5O2 — CID 110163626

IUPAC(1-ethyl-2-methylbenzimidazol-5-yl)-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]methanone
SMILESCCn1c(C)nc2cc(C(=O)N3CC[C@H](O)[C@@H](n4ccnc4)CC3)ccc21
InChIInChI=1S/C20H25N5O2/c1-3-25-14(2)22-16-12-15(4-5-17(16)25)20(27)23-9-6-18(19(26)7-10-23)24-11-8-21-13-24/h4-5,8,11-13,18-19,26H,3,6-7,9-10H2,1-2H3/t18-,19-/m0/s1
InChIKeyRXKWBTRFQHRUIU-OALUTQOASA-N
MW367.45 g/mol
LogP2.40
Rot. Bonds3

About (1-ethyl-2-methylbenzimidazol-5-yl)-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]methanone

(1-ethyl-2-methylbenzimidazol-5-yl)-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]methanone (PubChem CID 110163626) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (1-ethyl-2-methylbenzimidazol-5-yl)-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]methanone.

Molecular Properties

Compound Name(1-ethyl-2-methylbenzimidazol-5-yl)-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]methanone
PubChem CID110163626
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name(1-ethyl-2-methylbenzimidazol-5-yl)-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]methanone
SMILESCCn1c(C)nc2cc(C(=O)N3CC[C@H](O)[C@@H](n4ccnc4)CC3)ccc21
InChIInChI=1S/C20H25N5O2/c1-3-25-14(2)22-16-12-15(4-5-17(16)25)20(27)23-9-6-18(19(26)7-10-23)24-11-8-21-13-24/h4-5,8,11-13,18-19,26H,3,6-7,9-10H2,1-2H3/t18-,19-/m0/s1
InChIKeyRXKWBTRFQHRUIU-OALUTQOASA-N
XLogP2.40
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-2-methylbenzimidazol-5-yl)-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]methanone?
The IUPAC name of (1-ethyl-2-methylbenzimidazol-5-yl)-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]methanone (CID 110163626) is (1-ethyl-2-methylbenzimidazol-5-yl)-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]methanone.
What is the SMILES notation for (1-ethyl-2-methylbenzimidazol-5-yl)-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]methanone?
The canonical SMILES for (1-ethyl-2-methylbenzimidazol-5-yl)-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]methanone is CCn1c(C)nc2cc(C(=O)N3CC[C@H](O)[C@@H](n4ccnc4)CC3)ccc21.
What is the InChIKey of (1-ethyl-2-methylbenzimidazol-5-yl)-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]methanone?
The InChIKey is RXKWBTRFQHRUIU-OALUTQOASA-N. The full InChI is InChI=1S/C20H25N5O2/c1-3-25-14(2)22-16-12-15(4-5-17(16)25)20(27)23-9-6-18(19(26)7-10-23)24-11-8-21-13-24/h4-5,8,11-13,18-19,26H,3,6-7,9-10H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (1-ethyl-2-methylbenzimidazol-5-yl)-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]methanone?
(1-ethyl-2-methylbenzimidazol-5-yl)-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]methanone has a molecular weight of 367.45 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-2-methylbenzimidazol-5-yl)-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]methanone is sourced from PubChem (CID 110163626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).