N-[(1-morpholin-4-ylcycloheptyl)methyl]-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

C29H38N6O3 — CID 56668541

IUPACN-[(1-morpholin-4-ylcycloheptyl)methyl]-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
SMILESO=C(NCC1(N2CCOCC2)CCCCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIInChI=1S/C29H38N6O3/c36-28(30-21-29(13-5-1-2-6-14-29)35-17-19-37-20-18-35)34-15-11-23(12-16-34)27-32-26(33-38-27)25-10-9-22-7-3-4-8-24(22)31-25/h3-4,7-10,23H,1-2,5-6,11-21H2,(H,30,36)
InChIKeyGHKXFKRCWJPUHM-UHFFFAOYSA-N
MW518.66 g/mol
LogP4.60
Rot. Bonds5

About N-[(1-morpholin-4-ylcycloheptyl)methyl]-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

N-[(1-morpholin-4-ylcycloheptyl)methyl]-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide (PubChem CID 56668541) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is N-[(1-morpholin-4-ylcycloheptyl)methyl]-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(1-morpholin-4-ylcycloheptyl)methyl]-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
PubChem CID56668541
Molecular FormulaC29H38N6O3
Molecular Weight518.66 g/mol
Exact Mass518.30
IUPAC NameN-[(1-morpholin-4-ylcycloheptyl)methyl]-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
SMILESO=C(NCC1(N2CCOCC2)CCCCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIInChI=1S/C29H38N6O3/c36-28(30-21-29(13-5-1-2-6-14-29)35-17-19-37-20-18-35)34-15-11-23(12-16-34)27-32-26(33-38-27)25-10-9-22-7-3-4-8-24(22)31-25/h3-4,7-10,23H,1-2,5-6,11-21H2,(H,30,36)
InChIKeyGHKXFKRCWJPUHM-UHFFFAOYSA-N
XLogP4.60
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-morpholin-4-ylcycloheptyl)methyl]-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(1-morpholin-4-ylcycloheptyl)methyl]-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide (CID 56668541) is N-[(1-morpholin-4-ylcycloheptyl)methyl]-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(1-morpholin-4-ylcycloheptyl)methyl]-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(1-morpholin-4-ylcycloheptyl)methyl]-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide is O=C(NCC1(N2CCOCC2)CCCCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1.
What is the InChIKey of N-[(1-morpholin-4-ylcycloheptyl)methyl]-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide?
The InChIKey is GHKXFKRCWJPUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O3/c36-28(30-21-29(13-5-1-2-6-14-29)35-17-19-37-20-18-35)34-15-11-23(12-16-34)27-32-26(33-38-27)25-10-9-22-7-3-4-8-24(22)31-25/h3-4,7-10,23H,1-2,5-6,11-21H2,(H,30,36).
What are the key properties of N-[(1-morpholin-4-ylcycloheptyl)methyl]-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide?
N-[(1-morpholin-4-ylcycloheptyl)methyl]-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide has a molecular weight of 518.66 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-morpholin-4-ylcycloheptyl)methyl]-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 56668541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).