N-(cyclooctylmethyl)-N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide

C32H50N4O3 — CID 18652694

IUPACN-(cyclooctylmethyl)-N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide
SMILESCN(C)C[C@H]1CCCN1CCN(CC1CCCCCCC1)C(=O)CCCCOc1ccc2[nH]c(=O)ccc2c1
InChIInChI=1S/C32H50N4O3/c1-34(2)25-28-13-10-19-35(28)20-21-36(24-26-11-6-4-3-5-7-12-26)32(38)14-8-9-22-39-29-16-17-30-27(23-29)15-18-31(37)33-30/h15-18,23,26,28H,3-14,19-22,24-25H2,1-2H3,(H,33,37)/t28-/m1/s1
InChIKeyFJXVERVDJGZPAW-MUUNZHRXSA-N
MW538.78 g/mol
LogP5.29
Rot. Bonds13

About N-(cyclooctylmethyl)-N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide

N-(cyclooctylmethyl)-N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide (PubChem CID 18652694) has the molecular formula C32H50N4O3 and a molecular weight of 538.78 g/mol. Its IUPAC name is N-(cyclooctylmethyl)-N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide.

Molecular Properties

Compound NameN-(cyclooctylmethyl)-N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide
PubChem CID18652694
Molecular FormulaC32H50N4O3
Molecular Weight538.78 g/mol
Exact Mass538.39
IUPAC NameN-(cyclooctylmethyl)-N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide
SMILESCN(C)C[C@H]1CCCN1CCN(CC1CCCCCCC1)C(=O)CCCCOc1ccc2[nH]c(=O)ccc2c1
InChIInChI=1S/C32H50N4O3/c1-34(2)25-28-13-10-19-35(28)20-21-36(24-26-11-6-4-3-5-7-12-26)32(38)14-8-9-22-39-29-16-17-30-27(23-29)15-18-31(37)33-30/h15-18,23,26,28H,3-14,19-22,24-25H2,1-2H3,(H,33,37)/t28-/m1/s1
InChIKeyFJXVERVDJGZPAW-MUUNZHRXSA-N
XLogP5.29
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.78
LogP ≤ 55.29
H-Bond Donors ≤ 51
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-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide?
The IUPAC name of N-(cyclooctylmethyl)-N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide (CID 18652694) is N-(cyclooctylmethyl)-N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide.
What is the SMILES notation for N-(cyclooctylmethyl)-N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide?
The canonical SMILES for N-(cyclooctylmethyl)-N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide is CN(C)C[C@H]1CCCN1CCN(CC1CCCCCCC1)C(=O)CCCCOc1ccc2[nH]c(=O)ccc2c1.
What is the InChIKey of N-(cyclooctylmethyl)-N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide?
The InChIKey is FJXVERVDJGZPAW-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H50N4O3/c1-34(2)25-28-13-10-19-35(28)20-21-36(24-26-11-6-4-3-5-7-12-26)32(38)14-8-9-22-39-29-16-17-30-27(23-29)15-18-31(37)33-30/h15-18,23,26,28H,3-14,19-22,24-25H2,1-2H3,(H,33,37)/t28-/m1/s1.
What are the key properties of N-(cyclooctylmethyl)-N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide?
N-(cyclooctylmethyl)-N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide has a molecular weight of 538.78 g/mol, XLogP of 5.29, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclooctylmethyl)-N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide is sourced from PubChem (CID 18652694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).