N-[(2S)-1-(1-aminoethylideneamino)-3-(4-cyclopentyloxyphenyl)-1-oxopropan-2-yl]-6-(4-tert-butylphenoxy)isoquinoline-3-carboxamide

C36H40N4O4 — CID 143002287

IUPACN-[(2S)-1-(1-aminoethylideneamino)-3-(4-cyclopentyloxyphenyl)-1-oxopropan-2-yl]-6-(4-tert-butylphenoxy)isoquinoline-3-carboxamide
SMILESC/C(N)=N\C(=O)[C@H](Cc1ccc(OC2CCCC2)cc1)NC(=O)c1cc2cc(Oc3ccc(C(C)(C)C)cc3)ccc2cn1
InChIInChI=1S/C36H40N4O4/c1-23(37)39-35(42)33(19-24-9-14-29(15-10-24)43-28-7-5-6-8-28)40-34(41)32-21-26-20-31(16-11-25(26)22-38-32)44-30-17-12-27(13-18-30)36(2,3)4/h9-18,20-22,28,33H,5-8,19H2,1-4H3,(H,40,41)(H2,37,39,42)/t33-/m0/s1
InChIKeyRTJSTAJXAGRODB-XIFFEERXSA-N
MW592.74 g/mol
LogP6.89
Rot. Bonds9

About N-[(2S)-1-(1-aminoethylideneamino)-3-(4-cyclopentyloxyphenyl)-1-oxopropan-2-yl]-6-(4-tert-butylphenoxy)isoquinoline-3-carboxamide

N-[(2S)-1-(1-aminoethylideneamino)-3-(4-cyclopentyloxyphenyl)-1-oxopropan-2-yl]-6-(4-tert-butylphenoxy)isoquinoline-3-carboxamide (PubChem CID 143002287) has the molecular formula C36H40N4O4 and a molecular weight of 592.74 g/mol. Its IUPAC name is N-[(2S)-1-(1-aminoethylideneamino)-3-(4-cyclopentyloxyphenyl)-1-oxopropan-2-yl]-6-(4-tert-butylphenoxy)isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(1-aminoethylideneamino)-3-(4-cyclopentyloxyphenyl)-1-oxopropan-2-yl]-6-(4-tert-butylphenoxy)isoquinoline-3-carboxamide
PubChem CID143002287
Molecular FormulaC36H40N4O4
Molecular Weight592.74 g/mol
Exact Mass592.30
IUPAC NameN-[(2S)-1-(1-aminoethylideneamino)-3-(4-cyclopentyloxyphenyl)-1-oxopropan-2-yl]-6-(4-tert-butylphenoxy)isoquinoline-3-carboxamide
SMILESC/C(N)=N\C(=O)[C@H](Cc1ccc(OC2CCCC2)cc1)NC(=O)c1cc2cc(Oc3ccc(C(C)(C)C)cc3)ccc2cn1
InChIInChI=1S/C36H40N4O4/c1-23(37)39-35(42)33(19-24-9-14-29(15-10-24)43-28-7-5-6-8-28)40-34(41)32-21-26-20-31(16-11-25(26)22-38-32)44-30-17-12-27(13-18-30)36(2,3)4/h9-18,20-22,28,33H,5-8,19H2,1-4H3,(H,40,41)(H2,37,39,42)/t33-/m0/s1
InChIKeyRTJSTAJXAGRODB-XIFFEERXSA-N
XLogP6.89
TPSA115.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoate
CID 70339997
methyl 3-(4-bromophenyl)-3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]propanoate
CID 68870925
[3-(cyclopentylmethoxy)phenyl] 6-(4-tert-butylphenoxy)isoquinoline-3-carboxylate
CID 90705283
methyl 3-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 68869524
7-(4-tert-butylphenoxy)isoquinoline-3-carboxylic acid
CID 18457666
(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylfuran-2-yl)propanoic acid
CID 18457650
methyl 3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 68867636
3-(5-bromofuran-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid
CID 68972157
7-(4-tert-butylphenoxy)-N-[2-(4-phenylphenyl)ethyl]isoquinoline-3-carboxamide;methyl formate
CID 143002115
methyl 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoate
CID 69413973
methyl 3-(5-bromothiophen-2-yl)-2-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoate
CID 68972630
2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 70339773

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1-aminoethylideneamino)-3-(4-cyclopentyloxyphenyl)-1-oxopropan-2-yl]-6-(4-tert-butylphenoxy)isoquinoline-3-carboxamide?
The IUPAC name of N-[(2S)-1-(1-aminoethylideneamino)-3-(4-cyclopentyloxyphenyl)-1-oxopropan-2-yl]-6-(4-tert-butylphenoxy)isoquinoline-3-carboxamide (CID 143002287) is N-[(2S)-1-(1-aminoethylideneamino)-3-(4-cyclopentyloxyphenyl)-1-oxopropan-2-yl]-6-(4-tert-butylphenoxy)isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-(1-aminoethylideneamino)-3-(4-cyclopentyloxyphenyl)-1-oxopropan-2-yl]-6-(4-tert-butylphenoxy)isoquinoline-3-carboxamide?
The canonical SMILES for N-[(2S)-1-(1-aminoethylideneamino)-3-(4-cyclopentyloxyphenyl)-1-oxopropan-2-yl]-6-(4-tert-butylphenoxy)isoquinoline-3-carboxamide is C/C(N)=N\C(=O)[C@H](Cc1ccc(OC2CCCC2)cc1)NC(=O)c1cc2cc(Oc3ccc(C(C)(C)C)cc3)ccc2cn1.
What is the InChIKey of N-[(2S)-1-(1-aminoethylideneamino)-3-(4-cyclopentyloxyphenyl)-1-oxopropan-2-yl]-6-(4-tert-butylphenoxy)isoquinoline-3-carboxamide?
The InChIKey is RTJSTAJXAGRODB-XIFFEERXSA-N. The full InChI is InChI=1S/C36H40N4O4/c1-23(37)39-35(42)33(19-24-9-14-29(15-10-24)43-28-7-5-6-8-28)40-34(41)32-21-26-20-31(16-11-25(26)22-38-32)44-30-17-12-27(13-18-30)36(2,3)4/h9-18,20-22,28,33H,5-8,19H2,1-4H3,(H,40,41)(H2,37,39,42)/t33-/m0/s1.
What are the key properties of N-[(2S)-1-(1-aminoethylideneamino)-3-(4-cyclopentyloxyphenyl)-1-oxopropan-2-yl]-6-(4-tert-butylphenoxy)isoquinoline-3-carboxamide?
N-[(2S)-1-(1-aminoethylideneamino)-3-(4-cyclopentyloxyphenyl)-1-oxopropan-2-yl]-6-(4-tert-butylphenoxy)isoquinoline-3-carboxamide has a molecular weight of 592.74 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1-aminoethylideneamino)-3-(4-cyclopentyloxyphenyl)-1-oxopropan-2-yl]-6-(4-tert-butylphenoxy)isoquinoline-3-carboxamide is sourced from PubChem (CID 143002287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).