N-(cyclooctylmethyl)-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide

C31H47N3O4 — CID 14747681

IUPACN-(cyclooctylmethyl)-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide
SMILESO=C(CCCCOc1ccc2[nH]c(=O)ccc2c1)N(CCN1CCCCC1CO)CC1CCCCCCC1
InChIInChI=1S/C31H47N3O4/c35-24-27-12-6-8-18-33(27)19-20-34(23-25-10-4-2-1-3-5-11-25)31(37)13-7-9-21-38-28-15-16-29-26(22-28)14-17-30(36)32-29/h14-17,22,25,27,35H,1-13,18-21,23-24H2,(H,32,36)
InChIKeyHFSXVHOUWSRPSU-UHFFFAOYSA-N
MW525.73 g/mol
LogP5.11
Rot. Bonds12

About N-(cyclooctylmethyl)-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide

N-(cyclooctylmethyl)-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide (PubChem CID 14747681) has the molecular formula C31H47N3O4 and a molecular weight of 525.73 g/mol. Its IUPAC name is N-(cyclooctylmethyl)-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide.

Molecular Properties

Compound NameN-(cyclooctylmethyl)-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide
PubChem CID14747681
Molecular FormulaC31H47N3O4
Molecular Weight525.73 g/mol
Exact Mass525.36
IUPAC NameN-(cyclooctylmethyl)-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide
SMILESO=C(CCCCOc1ccc2[nH]c(=O)ccc2c1)N(CCN1CCCCC1CO)CC1CCCCCCC1
InChIInChI=1S/C31H47N3O4/c35-24-27-12-6-8-18-33(27)19-20-34(23-25-10-4-2-1-3-5-11-25)31(37)13-7-9-21-38-28-15-16-29-26(22-28)14-17-30(36)32-29/h14-17,22,25,27,35H,1-13,18-21,23-24H2,(H,32,36)
InChIKeyHFSXVHOUWSRPSU-UHFFFAOYSA-N
XLogP5.11
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.73
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclooctylmethyl)-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide?
The IUPAC name of N-(cyclooctylmethyl)-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide (CID 14747681) is N-(cyclooctylmethyl)-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide.
What is the SMILES notation for N-(cyclooctylmethyl)-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide?
The canonical SMILES for N-(cyclooctylmethyl)-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide is O=C(CCCCOc1ccc2[nH]c(=O)ccc2c1)N(CCN1CCCCC1CO)CC1CCCCCCC1.
What is the InChIKey of N-(cyclooctylmethyl)-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide?
The InChIKey is HFSXVHOUWSRPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O4/c35-24-27-12-6-8-18-33(27)19-20-34(23-25-10-4-2-1-3-5-11-25)31(37)13-7-9-21-38-28-15-16-29-26(22-28)14-17-30(36)32-29/h14-17,22,25,27,35H,1-13,18-21,23-24H2,(H,32,36).
What are the key properties of N-(cyclooctylmethyl)-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide?
N-(cyclooctylmethyl)-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide has a molecular weight of 525.73 g/mol, XLogP of 5.11, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclooctylmethyl)-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide is sourced from PubChem (CID 14747681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).