tert-butyl N-[6-[[4-(4-methoxyphenyl)-4-[1-(phenylmethoxycarbonylamino)propyl]cyclohexyl]amino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C43H54N4O7 — CID 70253556

IUPACtert-butyl N-[6-[[4-(4-methoxyphenyl)-4-[1-(phenylmethoxycarbonylamino)propyl]cyclohexyl]amino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCC(NC(=O)OCc1ccccc1)C1(c2ccc(OC)cc2)CCC(Nc2ccc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc3c2)CC1
InChIInChI=1S/C43H54N4O7/c1-9-36(46-38(48)52-28-29-13-11-10-12-14-29)43(31-15-18-34(51-8)19-16-31)24-21-32(22-25-43)45-33-17-20-35-30(27-33)23-26-44-37(35)47(39(49)53-41(2,3)4)40(50)54-42(5,6)7/h10-20,23,26-27,32,36,45H,9,21-22,24-25,28H2,1-8H3,(H,46,48)
InChIKeyVMYJSRFOQBCFCQ-UHFFFAOYSA-N
MW738.93 g/mol
LogP9.92
Rot. Bonds10

About tert-butyl N-[6-[[4-(4-methoxyphenyl)-4-[1-(phenylmethoxycarbonylamino)propyl]cyclohexyl]amino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-[[4-(4-methoxyphenyl)-4-[1-(phenylmethoxycarbonylamino)propyl]cyclohexyl]amino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 70253556) has the molecular formula C43H54N4O7 and a molecular weight of 738.93 g/mol. Its IUPAC name is tert-butyl N-[6-[[4-(4-methoxyphenyl)-4-[1-(phenylmethoxycarbonylamino)propyl]cyclohexyl]amino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[4-(4-methoxyphenyl)-4-[1-(phenylmethoxycarbonylamino)propyl]cyclohexyl]amino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID70253556
Molecular FormulaC43H54N4O7
Molecular Weight738.93 g/mol
Exact Mass738.40
IUPAC Nametert-butyl N-[6-[[4-(4-methoxyphenyl)-4-[1-(phenylmethoxycarbonylamino)propyl]cyclohexyl]amino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCC(NC(=O)OCc1ccccc1)C1(c2ccc(OC)cc2)CCC(Nc2ccc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc3c2)CC1
InChIInChI=1S/C43H54N4O7/c1-9-36(46-38(48)52-28-29-13-11-10-12-14-29)43(31-15-18-34(51-8)19-16-31)24-21-32(22-25-43)45-33-17-20-35-30(27-33)23-26-44-37(35)47(39(49)53-41(2,3)4)40(50)54-42(5,6)7/h10-20,23,26-27,32,36,45H,9,21-22,24-25,28H2,1-8H3,(H,46,48)
InChIKeyVMYJSRFOQBCFCQ-UHFFFAOYSA-N
XLogP9.92
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.93
LogP ≤ 59.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[6-[[4-(4-methoxyphenyl)-4-[1-(phenylmethoxycarbonylamino)propyl]cyclohexyl]amino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

benzyl N-[1-[2-(4-methoxyphenyl)-6-azabicyclo[3.1.1]heptan-2-yl]propyl]carbamate
CID 118047453
benzyl 4-[[5-[[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate;molecular hydrogen
CID 163390357
tert-butyl N-[6-(2-aminoethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 154608024
methyl (2S)-3-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 57007906
methyl (2S)-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 68716364
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-phenyl-3-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamate
CID 59627868
(2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid;(2R,3S)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 159273376
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 70111006
tert-butyl N-methyl-N-[(1R)-2-[(3S)-oxan-3-yl]-1-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 97301501
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
4-[4-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]butanoic acid
CID 58965072

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[4-(4-methoxyphenyl)-4-[1-(phenylmethoxycarbonylamino)propyl]cyclohexyl]amino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[4-(4-methoxyphenyl)-4-[1-(phenylmethoxycarbonylamino)propyl]cyclohexyl]amino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 70253556) is tert-butyl N-[6-[[4-(4-methoxyphenyl)-4-[1-(phenylmethoxycarbonylamino)propyl]cyclohexyl]amino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[4-(4-methoxyphenyl)-4-[1-(phenylmethoxycarbonylamino)propyl]cyclohexyl]amino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[4-(4-methoxyphenyl)-4-[1-(phenylmethoxycarbonylamino)propyl]cyclohexyl]amino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCC(NC(=O)OCc1ccccc1)C1(c2ccc(OC)cc2)CCC(Nc2ccc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc3c2)CC1.
What is the InChIKey of tert-butyl N-[6-[[4-(4-methoxyphenyl)-4-[1-(phenylmethoxycarbonylamino)propyl]cyclohexyl]amino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is VMYJSRFOQBCFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N4O7/c1-9-36(46-38(48)52-28-29-13-11-10-12-14-29)43(31-15-18-34(51-8)19-16-31)24-21-32(22-25-43)45-33-17-20-35-30(27-33)23-26-44-37(35)47(39(49)53-41(2,3)4)40(50)54-42(5,6)7/h10-20,23,26-27,32,36,45H,9,21-22,24-25,28H2,1-8H3,(H,46,48).
What are the key properties of tert-butyl N-[6-[[4-(4-methoxyphenyl)-4-[1-(phenylmethoxycarbonylamino)propyl]cyclohexyl]amino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[6-[[4-(4-methoxyphenyl)-4-[1-(phenylmethoxycarbonylamino)propyl]cyclohexyl]amino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 738.93 g/mol, XLogP of 9.92, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[4-(4-methoxyphenyl)-4-[1-(phenylmethoxycarbonylamino)propyl]cyclohexyl]amino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 70253556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).