tert-butyl N-[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-methylphenyl]ethyl]carbamate

C26H30N2O4 — CID 140785568

IUPACtert-butyl N-[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-methylphenyl]ethyl]carbamate
SMILESCCOc1nccc2c(C(=O)c3ccc([C@H](C)NC(=O)OC(C)(C)C)cc3C)cccc12
InChIInChI=1S/C26H30N2O4/c1-7-31-24-22-10-8-9-21(20(22)13-14-27-24)23(29)19-12-11-18(15-16(19)2)17(3)28-25(30)32-26(4,5)6/h8-15,17H,7H2,1-6H3,(H,28,30)/t17-/m0/s1
InChIKeyCYWZXTVHIXULIH-KRWDZBQOSA-N
MW434.54 g/mol
LogP5.76
Rot. Bonds6

About tert-butyl N-[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-methylphenyl]ethyl]carbamate

tert-butyl N-[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-methylphenyl]ethyl]carbamate (PubChem CID 140785568) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-methylphenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-methylphenyl]ethyl]carbamate
PubChem CID140785568
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Nametert-butyl N-[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-methylphenyl]ethyl]carbamate
SMILESCCOc1nccc2c(C(=O)c3ccc([C@H](C)NC(=O)OC(C)(C)C)cc3C)cccc12
InChIInChI=1S/C26H30N2O4/c1-7-31-24-22-10-8-9-21(20(22)13-14-27-24)23(29)19-12-11-18(15-16(19)2)17(3)28-25(30)32-26(4,5)6/h8-15,17H,7H2,1-6H3,(H,28,30)/t17-/m0/s1
InChIKeyCYWZXTVHIXULIH-KRWDZBQOSA-N
XLogP5.76
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-methylphenyl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamate
CID 140785495
tert-butyl N-[1-[2-[2-(dimethylamino)ethoxy]-4-(1-ethoxyisoquinoline-5-carbonyl)-5-fluorophenyl]ethyl]carbamate
CID 140785516
tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluoro-2-phenylmethoxyphenyl]ethyl]carbamate
CID 140785515
tert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate
CID 140785563
tert-butyl N-[(1R)-1-(3-methyl-4-pyridin-4-ylphenyl)ethyl]carbamate
CID 143478940
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
tert-butyl N-[(1R)-1-(4-bromo-3,5-diethoxyphenyl)ethyl]carbamate
CID 155595623
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
CID 11611380
tert-butyl N-[(1R)-1-(3-hydroxyphenyl)ethyl]carbamate
CID 56955758
tert-butyl N-[1-[2-(ethylamino)-6-methyl-4-pyridinyl]ethyl]carbamate
CID 151996574
tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-methylphenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-methylphenyl]ethyl]carbamate (CID 140785568) is tert-butyl N-[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-methylphenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-methylphenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-methylphenyl]ethyl]carbamate is CCOc1nccc2c(C(=O)c3ccc([C@H](C)NC(=O)OC(C)(C)C)cc3C)cccc12.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-methylphenyl]ethyl]carbamate?
The InChIKey is CYWZXTVHIXULIH-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-7-31-24-22-10-8-9-21(20(22)13-14-27-24)23(29)19-12-11-18(15-16(19)2)17(3)28-25(30)32-26(4,5)6/h8-15,17H,7H2,1-6H3,(H,28,30)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-methylphenyl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-methylphenyl]ethyl]carbamate has a molecular weight of 434.54 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-methylphenyl]ethyl]carbamate is sourced from PubChem (CID 140785568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).