6-chloro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-3-ylquinoline

C25H27ClN6 — CID 174439850

IUPAC6-chloro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-3-ylquinoline
SMILESCN1CCN(c2ccc3nc(-c4cnc5ccc(Cl)cc5c4C4CCNC4)[nH]c3c2)CC1
InChIInChI=1S/C25H27ClN6/c1-31-8-10-32(11-9-31)18-3-5-22-23(13-18)30-25(29-22)20-15-28-21-4-2-17(26)12-19(21)24(20)16-6-7-27-14-16/h2-5,12-13,15-16,27H,6-11,14H2,1H3,(H,29,30)
InChIKeyMBBIOLFMPOBCDE-UHFFFAOYSA-N
MW446.99 g/mol
LogP4.26
Rot. Bonds3

About 6-chloro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-3-ylquinoline

6-chloro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-3-ylquinoline (PubChem CID 174439850) has the molecular formula C25H27ClN6 and a molecular weight of 446.99 g/mol. Its IUPAC name is 6-chloro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-3-ylquinoline.

Molecular Properties

Compound Name6-chloro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-3-ylquinoline
PubChem CID174439850
Molecular FormulaC25H27ClN6
Molecular Weight446.99 g/mol
Exact Mass446.20
IUPAC Name6-chloro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-3-ylquinoline
SMILESCN1CCN(c2ccc3nc(-c4cnc5ccc(Cl)cc5c4C4CCNC4)[nH]c3c2)CC1
InChIInChI=1S/C25H27ClN6/c1-31-8-10-32(11-9-31)18-3-5-22-23(13-18)30-25(29-22)20-15-28-21-4-2-17(26)12-19(21)24(20)16-6-7-27-14-16/h2-5,12-13,15-16,27H,6-11,14H2,1H3,(H,29,30)
InChIKeyMBBIOLFMPOBCDE-UHFFFAOYSA-N
XLogP4.26
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.99
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-3-ylquinoline?
The IUPAC name of 6-chloro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-3-ylquinoline (CID 174439850) is 6-chloro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-3-ylquinoline.
What is the SMILES notation for 6-chloro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-3-ylquinoline?
The canonical SMILES for 6-chloro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-3-ylquinoline is CN1CCN(c2ccc3nc(-c4cnc5ccc(Cl)cc5c4C4CCNC4)[nH]c3c2)CC1.
What is the InChIKey of 6-chloro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-3-ylquinoline?
The InChIKey is MBBIOLFMPOBCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6/c1-31-8-10-32(11-9-31)18-3-5-22-23(13-18)30-25(29-22)20-15-28-21-4-2-17(26)12-19(21)24(20)16-6-7-27-14-16/h2-5,12-13,15-16,27H,6-11,14H2,1H3,(H,29,30).
What are the key properties of 6-chloro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-3-ylquinoline?
6-chloro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-3-ylquinoline has a molecular weight of 446.99 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-3-ylquinoline is sourced from PubChem (CID 174439850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).