tert-butyl 7-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H30N2O2 — CID 107249287

IUPACtert-butyl 7-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCC(C)Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C19H30N2O2/c1-6-7-14(2)20-17-9-8-15-10-11-21(13-16(15)12-17)18(22)23-19(3,4)5/h8-9,12,14,20H,6-7,10-11,13H2,1-5H3
InChIKeySFTUPFRBGLBPCP-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.58
Rot. Bonds4

About tert-butyl 7-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 107249287) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is tert-butyl 7-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID107249287
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Nametert-butyl 7-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCC(C)Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C19H30N2O2/c1-6-7-14(2)20-17-9-8-15-10-11-21(13-16(15)12-17)18(22)23-19(3,4)5/h8-9,12,14,20H,6-7,10-11,13H2,1-5H3
InChIKeySFTUPFRBGLBPCP-UHFFFAOYSA-N
XLogP4.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 7-(cyclopropylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 103773145
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
tert-butyl 7-(thiadiazol-4-ylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126799759
tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18943683
tert-butyl 7-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167431994
tert-butyl 7-[[2-(4-fluorophenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166201712
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 5-(1-ethylsulfonylpropan-2-ylamino)-2,3-dihydroindole-1-carboxylate
CID 113354040
tert-butyl 5-(hex-5-en-2-ylamino)-2,3-dihydroindole-1-carboxylate
CID 104583957

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 107249287) is tert-butyl 7-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCC(C)Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 7-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is SFTUPFRBGLBPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-6-7-14(2)20-17-9-8-15-10-11-21(13-16(15)12-17)18(22)23-19(3,4)5/h8-9,12,14,20H,6-7,10-11,13H2,1-5H3.
What are the key properties of tert-butyl 7-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 318.46 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 107249287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).