tert-butyl 6-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H27N5O3 — CID 66935951

IUPACtert-butyl 6-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1cc(NC(=O)Nc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)n(C)n1
InChIInChI=1S/C20H27N5O3/c1-13-10-17(24(5)23-13)22-18(26)21-16-7-6-15-12-25(9-8-14(15)11-16)19(27)28-20(2,3)4/h6-7,10-11H,8-9,12H2,1-5H3,(H2,21,22,26)
InChIKeyJPJSFQVPNXRMQL-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.67
Rot. Bonds2

About tert-butyl 6-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 66935951) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is tert-butyl 6-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID66935951
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Nametert-butyl 6-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1cc(NC(=O)Nc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)n(C)n1
InChIInChI=1S/C20H27N5O3/c1-13-10-17(24(5)23-13)22-18(26)21-16-7-6-15-12-25(9-8-14(15)11-16)19(27)28-20(2,3)4/h6-7,10-11H,8-9,12H2,1-5H3,(H2,21,22,26)
InChIKeyJPJSFQVPNXRMQL-UHFFFAOYSA-N
XLogP3.67
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[(4-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935863
tert-butyl 6-[(5-chloro-3-pyridinyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935912
tert-butyl 6-(cyclohexylmethylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935732
tert-butyl 6-[(2-ethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66936050
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 6-[(4-aminophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90105359
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 6-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167025601
4-[(2,5-dimethylpyrazol-3-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 165341348
methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034895
tert-butyl 7-(cyclopropylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 103773145

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 66935951) is tert-butyl 6-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1cc(NC(=O)Nc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)n(C)n1.
What is the InChIKey of tert-butyl 6-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is JPJSFQVPNXRMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-13-10-17(24(5)23-13)22-18(26)21-16-7-6-15-12-25(9-8-14(15)11-16)19(27)28-20(2,3)4/h6-7,10-11H,8-9,12H2,1-5H3,(H2,21,22,26).
What are the key properties of tert-butyl 6-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 385.47 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 66935951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).