N-cyclohexyl-4-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperazine-1-carboxamide

C27H31N3O4 — CID 166183686

IUPACN-cyclohexyl-4-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperazine-1-carboxamide
SMILESO=C1OC(c2ccccc2)Cc2cc(C(=O)N3CCN(C(=O)NC4CCCCC4)CC3)ccc21
InChIInChI=1S/C27H31N3O4/c31-25(29-13-15-30(16-14-29)27(33)28-22-9-5-2-6-10-22)20-11-12-23-21(17-20)18-24(34-26(23)32)19-7-3-1-4-8-19/h1,3-4,7-8,11-12,17,22,24H,2,5-6,9-10,13-16,18H2,(H,28,33)
InChIKeyBFCGEUVNNAKDHO-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.94
Rot. Bonds3

About N-cyclohexyl-4-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperazine-1-carboxamide

N-cyclohexyl-4-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperazine-1-carboxamide (PubChem CID 166183686) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-cyclohexyl-4-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperazine-1-carboxamide
PubChem CID166183686
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC NameN-cyclohexyl-4-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperazine-1-carboxamide
SMILESO=C1OC(c2ccccc2)Cc2cc(C(=O)N3CCN(C(=O)NC4CCCCC4)CC3)ccc21
InChIInChI=1S/C27H31N3O4/c31-25(29-13-15-30(16-14-29)27(33)28-22-9-5-2-6-10-22)20-11-12-23-21(17-20)18-24(34-26(23)32)19-7-3-1-4-8-19/h1,3-4,7-8,11-12,17,22,24H,2,5-6,9-10,13-16,18H2,(H,28,33)
InChIKeyBFCGEUVNNAKDHO-UHFFFAOYSA-N
XLogP3.94
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-phenyl-6-(piperidine-1-carbonyl)-3,4-dihydroisochromen-1-one
CID 41360286
N-cyclopropyl-2-[4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazin-1-yl]acetamide
CID 40803963
N-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-3-yl]acetamide
CID 78892018
6-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-3-phenyl-3,4-dihydroisochromen-1-one
CID 17401516
N-(4-fluorophenyl)-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazine-1-carboxamide
CID 37443338
6-(4-benzyl-1,4-diazepane-1-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one
CID 18157600
N-cyclopentyl-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 43845126
3-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 167748283
6-(3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one
CID 154838857
3-phenyl-6-(spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1'-carbonyl)-3,4-dihydroisochromen-1-one
CID 154838480
N-cyclopentyl-4-(3,4-dihydro-2H-chromene-6-carbonyl)piperazine-1-carboxamide
CID 110812686
3-phenyl-6-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
CID 154835449

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperazine-1-carboxamide?
The IUPAC name of N-cyclohexyl-4-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperazine-1-carboxamide (CID 166183686) is N-cyclohexyl-4-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for N-cyclohexyl-4-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperazine-1-carboxamide is O=C1OC(c2ccccc2)Cc2cc(C(=O)N3CCN(C(=O)NC4CCCCC4)CC3)ccc21.
What is the InChIKey of N-cyclohexyl-4-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperazine-1-carboxamide?
The InChIKey is BFCGEUVNNAKDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c31-25(29-13-15-30(16-14-29)27(33)28-22-9-5-2-6-10-22)20-11-12-23-21(17-20)18-24(34-26(23)32)19-7-3-1-4-8-19/h1,3-4,7-8,11-12,17,22,24H,2,5-6,9-10,13-16,18H2,(H,28,33).
What are the key properties of N-cyclohexyl-4-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperazine-1-carboxamide?
N-cyclohexyl-4-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperazine-1-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 166183686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).