1-[4-[3-(4-methylpiperazine-1-carbonyl)-6-[methyl(propyl)boranyl]quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile

C29H33BN4O — CID 171561044

IUPAC1-[4-[3-(4-methylpiperazine-1-carbonyl)-6-[methyl(propyl)boranyl]quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
SMILESCCCB(C)c1ccc2ncc(C(=O)N3CCN(C)CC3)c(-c3ccc(C4(C#N)CC4)cc3)c2c1
InChIInChI=1S/C29H33BN4O/c1-4-13-30(2)23-9-10-26-24(18-23)27(21-5-7-22(8-6-21)29(20-31)11-12-29)25(19-32-26)28(35)34-16-14-33(3)15-17-34/h5-10,18-19H,4,11-17H2,1-3H3
InChIKeyOODDRNLUAQAOBF-UHFFFAOYSA-N
MW464.42 g/mol
LogP4.59
Rot. Bonds6

About 1-[4-[3-(4-methylpiperazine-1-carbonyl)-6-[methyl(propyl)boranyl]quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile

1-[4-[3-(4-methylpiperazine-1-carbonyl)-6-[methyl(propyl)boranyl]quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 171561044) has the molecular formula C29H33BN4O and a molecular weight of 464.42 g/mol. Its IUPAC name is 1-[4-[3-(4-methylpiperazine-1-carbonyl)-6-[methyl(propyl)boranyl]quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[3-(4-methylpiperazine-1-carbonyl)-6-[methyl(propyl)boranyl]quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
PubChem CID171561044
Molecular FormulaC29H33BN4O
Molecular Weight464.42 g/mol
Exact Mass464.27
IUPAC Name1-[4-[3-(4-methylpiperazine-1-carbonyl)-6-[methyl(propyl)boranyl]quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
SMILESCCCB(C)c1ccc2ncc(C(=O)N3CCN(C)CC3)c(-c3ccc(C4(C#N)CC4)cc3)c2c1
InChIInChI=1S/C29H33BN4O/c1-4-13-30(2)23-9-10-26-24(18-23)27(21-5-7-22(8-6-21)29(20-31)11-12-29)25(19-32-26)28(35)34-16-14-33(3)15-17-34/h5-10,18-19H,4,11-17H2,1-3H3
InChIKeyOODDRNLUAQAOBF-UHFFFAOYSA-N
XLogP4.59
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-methylpiperazine-1-carbonyl)-6-[methyl(propyl)boranyl]quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[3-(4-methylpiperazine-1-carbonyl)-6-[methyl(propyl)boranyl]quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile (CID 171561044) is 1-[4-[3-(4-methylpiperazine-1-carbonyl)-6-[methyl(propyl)boranyl]quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[3-(4-methylpiperazine-1-carbonyl)-6-[methyl(propyl)boranyl]quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[3-(4-methylpiperazine-1-carbonyl)-6-[methyl(propyl)boranyl]quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile is CCCB(C)c1ccc2ncc(C(=O)N3CCN(C)CC3)c(-c3ccc(C4(C#N)CC4)cc3)c2c1.
What is the InChIKey of 1-[4-[3-(4-methylpiperazine-1-carbonyl)-6-[methyl(propyl)boranyl]quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is OODDRNLUAQAOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BN4O/c1-4-13-30(2)23-9-10-26-24(18-23)27(21-5-7-22(8-6-21)29(20-31)11-12-29)25(19-32-26)28(35)34-16-14-33(3)15-17-34/h5-10,18-19H,4,11-17H2,1-3H3.
What are the key properties of 1-[4-[3-(4-methylpiperazine-1-carbonyl)-6-[methyl(propyl)boranyl]quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile?
1-[4-[3-(4-methylpiperazine-1-carbonyl)-6-[methyl(propyl)boranyl]quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 464.42 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-methylpiperazine-1-carbonyl)-6-[methyl(propyl)boranyl]quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 171561044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).