benzyl 7-[4-(3-hydroxypropyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H31N3O3 — CID 159058886

IUPACbenzyl 7-[4-(3-hydroxypropyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2ccc(N3CCN(CCCO)CC3)cc2C1
InChIInChI=1S/C24H31N3O3/c28-16-4-10-25-12-14-26(15-13-25)23-8-7-21-9-11-27(18-22(21)17-23)24(29)30-19-20-5-2-1-3-6-20/h1-3,5-8,17,28H,4,9-16,18-19H2
InChIKeyOHYPLZLMQHCCCE-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.89
Rot. Bonds6

About benzyl 7-[4-(3-hydroxypropyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 7-[4-(3-hydroxypropyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 159058886) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is benzyl 7-[4-(3-hydroxypropyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[4-(3-hydroxypropyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID159058886
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Namebenzyl 7-[4-(3-hydroxypropyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2ccc(N3CCN(CCCO)CC3)cc2C1
InChIInChI=1S/C24H31N3O3/c28-16-4-10-25-12-14-26(15-13-25)23-8-7-21-9-11-27(18-22(21)17-23)24(29)30-19-20-5-2-1-3-6-20/h1-3,5-8,17,28H,4,9-16,18-19H2
InChIKeyOHYPLZLMQHCCCE-UHFFFAOYSA-N
XLogP2.89
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
benzyl 8-[4-(3-oxobutyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 160982494
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
benzyl 4-(2-oxo-1,3-dihydroindol-5-yl)piperazine-1-carboxylate
CID 110414727
benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58015350
benzyl 4-(2,3-dihydro-1H-indol-6-yl)piperazine-1-carboxylate
CID 133060815
benzyl 3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 118993560
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 146564820
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[4-(3-hydroxypropyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 7-[4-(3-hydroxypropyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 159058886) is benzyl 7-[4-(3-hydroxypropyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 7-[4-(3-hydroxypropyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 7-[4-(3-hydroxypropyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OCc1ccccc1)N1CCc2ccc(N3CCN(CCCO)CC3)cc2C1.
What is the InChIKey of benzyl 7-[4-(3-hydroxypropyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is OHYPLZLMQHCCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c28-16-4-10-25-12-14-26(15-13-25)23-8-7-21-9-11-27(18-22(21)17-23)24(29)30-19-20-5-2-1-3-6-20/h1-3,5-8,17,28H,4,9-16,18-19H2.
What are the key properties of benzyl 7-[4-(3-hydroxypropyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 7-[4-(3-hydroxypropyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[4-(3-hydroxypropyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 159058886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).