N-[3-hydroxy-4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide

C28H30N4O2 — CID 122183764

IUPACN-[3-hydroxy-4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide
SMILESO=C(NCCC(O)CN1CCN(c2cccc3ccccc23)CC1)c1cnc2ccccc2c1
InChIInChI=1S/C28H30N4O2/c33-24(12-13-29-28(34)23-18-22-7-2-4-10-26(22)30-19-23)20-31-14-16-32(17-15-31)27-11-5-8-21-6-1-3-9-25(21)27/h1-11,18-19,24,33H,12-17,20H2,(H,29,34)
InChIKeyKRUWNGHFXJBYSG-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.69
Rot. Bonds7

About N-[3-hydroxy-4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide

N-[3-hydroxy-4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide (PubChem CID 122183764) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[3-hydroxy-4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-hydroxy-4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide
PubChem CID122183764
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC NameN-[3-hydroxy-4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide
SMILESO=C(NCCC(O)CN1CCN(c2cccc3ccccc23)CC1)c1cnc2ccccc2c1
InChIInChI=1S/C28H30N4O2/c33-24(12-13-29-28(34)23-18-22-7-2-4-10-26(22)30-19-23)20-31-14-16-32(17-15-31)27-11-5-8-21-6-1-3-9-25(21)27/h1-11,18-19,24,33H,12-17,20H2,(H,29,34)
InChIKeyKRUWNGHFXJBYSG-UHFFFAOYSA-N
XLogP3.69
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide?
The IUPAC name of N-[3-hydroxy-4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide (CID 122183764) is N-[3-hydroxy-4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[3-hydroxy-4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide?
The canonical SMILES for N-[3-hydroxy-4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide is O=C(NCCC(O)CN1CCN(c2cccc3ccccc23)CC1)c1cnc2ccccc2c1.
What is the InChIKey of N-[3-hydroxy-4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide?
The InChIKey is KRUWNGHFXJBYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c33-24(12-13-29-28(34)23-18-22-7-2-4-10-26(22)30-19-23)20-31-14-16-32(17-15-31)27-11-5-8-21-6-1-3-9-25(21)27/h1-11,18-19,24,33H,12-17,20H2,(H,29,34).
What are the key properties of N-[3-hydroxy-4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide?
N-[3-hydroxy-4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide is sourced from PubChem (CID 122183764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).