(2S,3R)-N-butyl-N-cycloheptyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide

C21H31N3O3 — CID 134697254

IUPAC(2S,3R)-N-butyl-N-cycloheptyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide
SMILESCCCCN(C(=O)[C@H]1OCC(=O)N[C@@H]1c1cccnc1)C1CCCCCC1
InChIInChI=1S/C21H31N3O3/c1-2-3-13-24(17-10-6-4-5-7-11-17)21(26)20-19(23-18(25)15-27-20)16-9-8-12-22-14-16/h8-9,12,14,17,19-20H,2-7,10-11,13,15H2,1H3,(H,23,25)/t19-,20+/m1/s1
InChIKeyJAOMMRQMQFQLOR-UXHICEINSA-N
MW373.50 g/mol
LogP2.99
Rot. Bonds6

About (2S,3R)-N-butyl-N-cycloheptyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide

(2S,3R)-N-butyl-N-cycloheptyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide (PubChem CID 134697254) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is (2S,3R)-N-butyl-N-cycloheptyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-butyl-N-cycloheptyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide
PubChem CID134697254
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name(2S,3R)-N-butyl-N-cycloheptyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide
SMILESCCCCN(C(=O)[C@H]1OCC(=O)N[C@@H]1c1cccnc1)C1CCCCCC1
InChIInChI=1S/C21H31N3O3/c1-2-3-13-24(17-10-6-4-5-7-11-17)21(26)20-19(23-18(25)15-27-20)16-9-8-12-22-14-16/h8-9,12,14,17,19-20H,2-7,10-11,13,15H2,1H3,(H,23,25)/t19-,20+/m1/s1
InChIKeyJAOMMRQMQFQLOR-UXHICEINSA-N
XLogP2.99
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-butyl-N-cycloheptyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide?
The IUPAC name of (2S,3R)-N-butyl-N-cycloheptyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide (CID 134697254) is (2S,3R)-N-butyl-N-cycloheptyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide.
What is the SMILES notation for (2S,3R)-N-butyl-N-cycloheptyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide?
The canonical SMILES for (2S,3R)-N-butyl-N-cycloheptyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide is CCCCN(C(=O)[C@H]1OCC(=O)N[C@@H]1c1cccnc1)C1CCCCCC1.
What is the InChIKey of (2S,3R)-N-butyl-N-cycloheptyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide?
The InChIKey is JAOMMRQMQFQLOR-UXHICEINSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-2-3-13-24(17-10-6-4-5-7-11-17)21(26)20-19(23-18(25)15-27-20)16-9-8-12-22-14-16/h8-9,12,14,17,19-20H,2-7,10-11,13,15H2,1H3,(H,23,25)/t19-,20+/m1/s1.
What are the key properties of (2S,3R)-N-butyl-N-cycloheptyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide?
(2S,3R)-N-butyl-N-cycloheptyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-butyl-N-cycloheptyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide is sourced from PubChem (CID 134697254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).