(1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate

C26H27N3O4 — CID 59544692

IUPAC(1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC1(c2cccnc2)CCCC1)c1ccc(C(=O)Nc2ccccc2O)cc1
InChIInChI=1S/C26H27N3O4/c1-18(28-25(32)33-26(14-4-5-15-26)21-7-6-16-27-17-21)19-10-12-20(13-11-19)24(31)29-22-8-2-3-9-23(22)30/h2-3,6-13,16-18,30H,4-5,14-15H2,1H3,(H,28,32)(H,29,31)/t18-/m0/s1
InChIKeyVIPOEAKIFUTYLB-SFHVURJKSA-N
MW445.52 g/mol
LogP5.30
Rot. Bonds6

About (1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate

(1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate (PubChem CID 59544692) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is (1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Name(1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate
PubChem CID59544692
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name(1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC1(c2cccnc2)CCCC1)c1ccc(C(=O)Nc2ccccc2O)cc1
InChIInChI=1S/C26H27N3O4/c1-18(28-25(32)33-26(14-4-5-15-26)21-7-6-16-27-17-21)19-10-12-20(13-11-19)24(31)29-22-8-2-3-9-23(22)30/h2-3,6-13,16-18,30H,4-5,14-15H2,1H3,(H,28,32)(H,29,31)/t18-/m0/s1
InChIKeyVIPOEAKIFUTYLB-SFHVURJKSA-N
XLogP5.30
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate?
The IUPAC name of (1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate (CID 59544692) is (1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate.
What is the SMILES notation for (1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate?
The canonical SMILES for (1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate is C[C@H](NC(=O)OC1(c2cccnc2)CCCC1)c1ccc(C(=O)Nc2ccccc2O)cc1.
What is the InChIKey of (1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate?
The InChIKey is VIPOEAKIFUTYLB-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-18(28-25(32)33-26(14-4-5-15-26)21-7-6-16-27-17-21)19-10-12-20(13-11-19)24(31)29-22-8-2-3-9-23(22)30/h2-3,6-13,16-18,30H,4-5,14-15H2,1H3,(H,28,32)(H,29,31)/t18-/m0/s1.
What are the key properties of (1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate?
(1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate has a molecular weight of 445.52 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 59544692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).