tert-butyl 3-[2-(cyclopentylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H35N3O4 — CID 4908970

IUPACtert-butyl 3-[2-(cyclopentylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)N1CCCC1C(=O)NC1CCCC1
InChIInChI=1S/C25H35N3O4/c1-25(2,3)32-24(31)28-16-18-10-5-4-9-17(18)15-21(28)23(30)27-14-8-13-20(27)22(29)26-19-11-6-7-12-19/h4-5,9-10,19-21H,6-8,11-16H2,1-3H3,(H,26,29)
InChIKeyJTCNCYOOANYCRC-UHFFFAOYSA-N
MW441.57 g/mol
LogP3.40
Rot. Bonds3

About tert-butyl 3-[2-(cyclopentylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 3-[2-(cyclopentylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 4908970) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl 3-[2-(cyclopentylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(cyclopentylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID4908970
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Nametert-butyl 3-[2-(cyclopentylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)N1CCCC1C(=O)NC1CCCC1
InChIInChI=1S/C25H35N3O4/c1-25(2,3)32-24(31)28-16-18-10-5-4-9-17(18)15-21(28)23(30)27-14-8-13-20(27)22(29)26-19-11-6-7-12-19/h4-5,9-10,19-21H,6-8,11-16H2,1-3H3,(H,26,29)
InChIKeyJTCNCYOOANYCRC-UHFFFAOYSA-N
XLogP3.40
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 92508284
tert-butyl 3-[2-(furan-2-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4912343
methyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 141158539
tert-butyl (3R)-3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126342484
tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169157298
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
tert-butyl 3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118293692
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
tert-butyl 3-(3-azabicyclo[3.2.1]octan-8-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15983261
tert-butyl (2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 8927006
tert-butyl 3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 141282430
benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126009936

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(cyclopentylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 3-[2-(cyclopentylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 4908970) is tert-butyl 3-[2-(cyclopentylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(cyclopentylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(cyclopentylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)N1CCCC1C(=O)NC1CCCC1.
What is the InChIKey of tert-butyl 3-[2-(cyclopentylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is JTCNCYOOANYCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-25(2,3)32-24(31)28-16-18-10-5-4-9-17(18)15-21(28)23(30)27-14-8-13-20(27)22(29)26-19-11-6-7-12-19/h4-5,9-10,19-21H,6-8,11-16H2,1-3H3,(H,26,29).
What are the key properties of tert-butyl 3-[2-(cyclopentylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 3-[2-(cyclopentylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(cyclopentylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 4908970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).