2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-ethylcyclohexane-1-carboxamide

C36H39N5O6S — CID 175598632

IUPAC2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-ethylcyclohexane-1-carboxamide
SMILESCCNC(=O)C1CCCCC1C(=O)N1CCc2cccc(OC3CCN(C(=O)c4cncs4)C3)c2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C36H39N5O6S/c1-2-38-32(42)24-9-3-4-10-25(24)33(43)40-17-14-22-8-7-13-29(47-23-15-16-39(19-23)36(46)30-18-37-21-48-30)31(22)28(40)20-41-34(44)26-11-5-6-12-27(26)35(41)45/h5-8,11-13,18,21,23-25,28H,2-4,9-10,14-17,19-20H2,1H3,(H,38,42)/t23?,24?,25?,28-/m1/s1
InChIKeyHSMCWTGQYLDIMF-YKLXMYAUSA-N
MW669.80 g/mol
LogP4.10
Rot. Bonds8

About 2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-ethylcyclohexane-1-carboxamide

2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-ethylcyclohexane-1-carboxamide (PubChem CID 175598632) has the molecular formula C36H39N5O6S and a molecular weight of 669.80 g/mol. Its IUPAC name is 2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-ethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-ethylcyclohexane-1-carboxamide
PubChem CID175598632
Molecular FormulaC36H39N5O6S
Molecular Weight669.80 g/mol
Exact Mass669.26
IUPAC Name2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-ethylcyclohexane-1-carboxamide
SMILESCCNC(=O)C1CCCCC1C(=O)N1CCc2cccc(OC3CCN(C(=O)c4cncs4)C3)c2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C36H39N5O6S/c1-2-38-32(42)24-9-3-4-10-25(24)33(43)40-17-14-22-8-7-13-29(47-23-15-16-39(19-23)36(46)30-18-37-21-48-30)31(22)28(40)20-41-34(44)26-11-5-6-12-27(26)35(41)45/h5-8,11-13,18,21,23-25,28H,2-4,9-10,14-17,19-20H2,1H3,(H,38,42)/t23?,24?,25?,28-/m1/s1
InChIKeyHSMCWTGQYLDIMF-YKLXMYAUSA-N
XLogP4.10
TPSA129.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.80
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-ethylcyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-ethylcyclohexane-1-carboxamide?
The IUPAC name of 2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-ethylcyclohexane-1-carboxamide (CID 175598632) is 2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-ethylcyclohexane-1-carboxamide.
What is the SMILES notation for 2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-ethylcyclohexane-1-carboxamide?
The canonical SMILES for 2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-ethylcyclohexane-1-carboxamide is CCNC(=O)C1CCCCC1C(=O)N1CCc2cccc(OC3CCN(C(=O)c4cncs4)C3)c2[C@H]1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-ethylcyclohexane-1-carboxamide?
The InChIKey is HSMCWTGQYLDIMF-YKLXMYAUSA-N. The full InChI is InChI=1S/C36H39N5O6S/c1-2-38-32(42)24-9-3-4-10-25(24)33(43)40-17-14-22-8-7-13-29(47-23-15-16-39(19-23)36(46)30-18-37-21-48-30)31(22)28(40)20-41-34(44)26-11-5-6-12-27(26)35(41)45/h5-8,11-13,18,21,23-25,28H,2-4,9-10,14-17,19-20H2,1H3,(H,38,42)/t23?,24?,25?,28-/m1/s1.
What are the key properties of 2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-ethylcyclohexane-1-carboxamide?
2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-ethylcyclohexane-1-carboxamide has a molecular weight of 669.80 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-ethylcyclohexane-1-carboxamide is sourced from PubChem (CID 175598632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).