cyclopropyl-[(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C25H29N3O3 — CID 95101735

IUPACcyclopropyl-[(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)[C@@H]3c4ccccc4CCN3C(=O)C3CC3)CC2)cc1
InChIInChI=1S/C25H29N3O3/c1-31-21-10-8-20(9-11-21)26-14-16-27(17-15-26)25(30)23-22-5-3-2-4-18(22)12-13-28(23)24(29)19-6-7-19/h2-5,8-11,19,23H,6-7,12-17H2,1H3/t23-/m0/s1
InChIKeyAWAHLYFUMVOECJ-QHCPKHFHSA-N
MW419.53 g/mol
LogP2.88
Rot. Bonds4

About cyclopropyl-[(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

cyclopropyl-[(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 95101735) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is cyclopropyl-[(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID95101735
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Namecyclopropyl-[(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)[C@@H]3c4ccccc4CCN3C(=O)C3CC3)CC2)cc1
InChIInChI=1S/C25H29N3O3/c1-31-21-10-8-20(9-11-21)26-14-16-27(17-15-26)25(30)23-22-5-3-2-4-18(22)12-13-28(23)24(29)19-6-7-19/h2-5,8-11,19,23H,6-7,12-17H2,1H3/t23-/m0/s1
InChIKeyAWAHLYFUMVOECJ-QHCPKHFHSA-N
XLogP2.88
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

cyclopropyl-[1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 53167598
(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-1,4-dihydroisoquinolin-3-one
CID 95096256
[2-(2-chlorophenyl)cyclopropyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51291775
cyclopropanecarbonyl chloride;methyl 2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 134330958
3,4-dihydro-2H-chromen-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 18093513
cyclopropyl-[4-[4-(1,3-dihydroisoindol-2-yl)phenyl]piperazin-1-yl]methanone
CID 141336827
2-(3,4-dihydro-1H-isochromen-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 23288770
(1-ethylsulfonylpiperidin-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6500405
N-(cyclohexylmethyl)-2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53167592
2-bicyclo[2.2.1]heptanyl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51261936
[1-[[2-(4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 142761942
(1R,2S,3S,4R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18557523

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of cyclopropyl-[(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 95101735) is cyclopropyl-[(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for cyclopropyl-[(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for cyclopropyl-[(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1ccc(N2CCN(C(=O)[C@@H]3c4ccccc4CCN3C(=O)C3CC3)CC2)cc1.
What is the InChIKey of cyclopropyl-[(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is AWAHLYFUMVOECJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-31-21-10-8-20(9-11-21)26-14-16-27(17-15-26)25(30)23-22-5-3-2-4-18(22)12-13-28(23)24(29)19-6-7-19/h2-5,8-11,19,23H,6-7,12-17H2,1H3/t23-/m0/s1.
What are the key properties of cyclopropyl-[(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
cyclopropyl-[(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 419.53 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 95101735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).