4-[2-[6-(4-propan-2-ylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile

C30H31N5O — CID 147881461

IUPAC4-[2-[6-(4-propan-2-ylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile
SMILESCC(C)N1CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1
InChIInChI=1S/C30H31N5O/c1-21(2)34-13-15-35(16-14-34)30(36)26-7-6-24-17-22(3-5-25(24)19-26)9-11-32-29-10-12-33-28-8-4-23(20-31)18-27(28)29/h3-8,10,12,17-19,21H,9,11,13-16H2,1-2H3,(H,32,33)
InChIKeyIAMZOTQJRPQRJR-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.08
Rot. Bonds6

About 4-[2-[6-(4-propan-2-ylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile

4-[2-[6-(4-propan-2-ylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile (PubChem CID 147881461) has the molecular formula C30H31N5O and a molecular weight of 477.61 g/mol. Its IUPAC name is 4-[2-[6-(4-propan-2-ylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile.

Molecular Properties

Compound Name4-[2-[6-(4-propan-2-ylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile
PubChem CID147881461
Molecular FormulaC30H31N5O
Molecular Weight477.61 g/mol
Exact Mass477.25
IUPAC Name4-[2-[6-(4-propan-2-ylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile
SMILESCC(C)N1CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1
InChIInChI=1S/C30H31N5O/c1-21(2)34-13-15-35(16-14-34)30(36)26-7-6-24-17-22(3-5-25(24)19-26)9-11-32-29-10-12-33-28-8-4-23(20-31)18-27(28)29/h3-8,10,12,17-19,21H,9,11,13-16H2,1-2H3,(H,32,33)
InChIKeyIAMZOTQJRPQRJR-UHFFFAOYSA-N
XLogP5.08
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(4-propan-2-ylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile?
The IUPAC name of 4-[2-[6-(4-propan-2-ylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile (CID 147881461) is 4-[2-[6-(4-propan-2-ylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile.
What is the SMILES notation for 4-[2-[6-(4-propan-2-ylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile?
The canonical SMILES for 4-[2-[6-(4-propan-2-ylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile is CC(C)N1CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1.
What is the InChIKey of 4-[2-[6-(4-propan-2-ylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile?
The InChIKey is IAMZOTQJRPQRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O/c1-21(2)34-13-15-35(16-14-34)30(36)26-7-6-24-17-22(3-5-25(24)19-26)9-11-32-29-10-12-33-28-8-4-23(20-31)18-27(28)29/h3-8,10,12,17-19,21H,9,11,13-16H2,1-2H3,(H,32,33).
What are the key properties of 4-[2-[6-(4-propan-2-ylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile?
4-[2-[6-(4-propan-2-ylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile has a molecular weight of 477.61 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(4-propan-2-ylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile is sourced from PubChem (CID 147881461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).