(3S,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one

C30H39N3O3 — CID 92652964

IUPAC(3S,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESCCCN1CCN(C(=O)[C@H]2c3ccccc3C(=O)N(C3CCCCC3)[C@@H]2c2ccc(OC)cc2)CC1
InChIInChI=1S/C30H39N3O3/c1-3-17-31-18-20-32(21-19-31)30(35)27-25-11-7-8-12-26(25)29(34)33(23-9-5-4-6-10-23)28(27)22-13-15-24(36-2)16-14-22/h7-8,11-16,23,27-28H,3-6,9-10,17-21H2,1-2H3/t27-,28+/m0/s1
InChIKeySRFRGBIIRYDEIG-WUFINQPMSA-N
MW489.66 g/mol
LogP4.86
Rot. Bonds6

About (3S,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one

(3S,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 92652964) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is (3S,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3S,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
PubChem CID92652964
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC Name(3S,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESCCCN1CCN(C(=O)[C@H]2c3ccccc3C(=O)N(C3CCCCC3)[C@@H]2c2ccc(OC)cc2)CC1
InChIInChI=1S/C30H39N3O3/c1-3-17-31-18-20-32(21-19-31)30(35)27-25-11-7-8-12-26(25)29(34)33(23-9-5-4-6-10-23)28(27)22-13-15-24(36-2)16-14-22/h7-8,11-16,23,27-28H,3-6,9-10,17-21H2,1-2H3/t27-,28+/m0/s1
InChIKeySRFRGBIIRYDEIG-WUFINQPMSA-N
XLogP4.86
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

(3R,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 94850139
(3R,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 94850141
4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 46503287
(3R,4R)-2-cyclohexyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92652962
4-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-3-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 46113365
(3S,4R)-2-cyclohexyl-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93155356
2-cyclohexyl-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15997544
(3R,4R)-4-(4-benzylpiperazine-1-carbonyl)-2,3-bis(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 98177821
methyl 2-[[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
CID 15994108
3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 3239042
2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 22334143
ethyl 4-[2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
CID 45105969

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3S,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one (CID 92652964) is (3S,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3S,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3S,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one is CCCN1CCN(C(=O)[C@H]2c3ccccc3C(=O)N(C3CCCCC3)[C@@H]2c2ccc(OC)cc2)CC1.
What is the InChIKey of (3S,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is SRFRGBIIRYDEIG-WUFINQPMSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-3-17-31-18-20-32(21-19-31)30(35)27-25-11-7-8-12-26(25)29(34)33(23-9-5-4-6-10-23)28(27)22-13-15-24(36-2)16-14-22/h7-8,11-16,23,27-28H,3-6,9-10,17-21H2,1-2H3/t27-,28+/m0/s1.
What are the key properties of (3S,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
(3S,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 489.66 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 92652964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).