cyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C21H21ClN4O2 — CID 155391318

IUPACcyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCC(c1ccc2c(n1)CCCN2C(=O)OC1CC1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C21H21ClN4O2/c1-12(20-24-16-7-4-13(22)11-18(16)25-20)15-8-9-19-17(23-15)3-2-10-26(19)21(27)28-14-5-6-14/h4,7-9,11-12,14H,2-3,5-6,10H2,1H3,(H,24,25)
InChIKeyHGPXNEHRXPOJNQ-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.81
Rot. Bonds3

About cyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

cyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 155391318) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is cyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Namecyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID155391318
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Namecyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCC(c1ccc2c(n1)CCCN2C(=O)OC1CC1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C21H21ClN4O2/c1-12(20-24-16-7-4-13(22)11-18(16)25-20)15-8-9-19-17(23-15)3-2-10-26(19)21(27)28-14-5-6-14/h4,7-9,11-12,14H,2-3,5-6,10H2,1H3,(H,24,25)
InChIKeyHGPXNEHRXPOJNQ-UHFFFAOYSA-N
XLogP4.81
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of cyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 155391318) is cyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for cyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for cyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CC(c1ccc2c(n1)CCCN2C(=O)OC1CC1)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of cyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is HGPXNEHRXPOJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-12(20-24-16-7-4-13(22)11-18(16)25-20)15-8-9-19-17(23-15)3-2-10-26(19)21(27)28-14-5-6-14/h4,7-9,11-12,14H,2-3,5-6,10H2,1H3,(H,24,25).
What are the key properties of cyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
cyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 396.88 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 155391318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).