benzyl 8-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C27H35N3O4 — CID 129021433

IUPACbenzyl 8-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1CN(c2cccc3c2CN(C(=O)OCc2ccccc2)CC3)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H35N3O4/c1-20-17-28(15-16-30(20)26(32)34-27(2,3)4)24-12-8-11-22-13-14-29(18-23(22)24)25(31)33-19-21-9-6-5-7-10-21/h5-12,20H,13-19H2,1-4H3
InChIKeyUJTLUCXBRRSBAH-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.83
Rot. Bonds3

About benzyl 8-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 8-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 129021433) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is benzyl 8-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 8-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID129021433
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Namebenzyl 8-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1CN(c2cccc3c2CN(C(=O)OCc2ccccc2)CC3)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H35N3O4/c1-20-17-28(15-16-30(20)26(32)34-27(2,3)4)24-12-8-11-22-13-14-29(18-23(22)24)25(31)33-19-21-9-6-5-7-10-21/h5-12,20H,13-19H2,1-4H3
InChIKeyUJTLUCXBRRSBAH-UHFFFAOYSA-N
XLogP4.83
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
benzyl 8-[4-(3-oxobutyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 160982494
8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 172834164
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
tert-butyl 8-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 176923168
tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 175984578
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70947563
benzyl 4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-7-carboxylate
CID 175913384
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 68818466
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988

Frequently Asked Questions

What is the IUPAC name of benzyl 8-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 8-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 129021433) is benzyl 8-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 8-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 8-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1CN(c2cccc3c2CN(C(=O)OCc2ccccc2)CC3)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of benzyl 8-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is UJTLUCXBRRSBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-20-17-28(15-16-30(20)26(32)34-27(2,3)4)24-12-8-11-22-13-14-29(18-23(22)24)25(31)33-19-21-9-6-5-7-10-21/h5-12,20H,13-19H2,1-4H3.
What are the key properties of benzyl 8-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 8-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 465.59 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 129021433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).