1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxy-4-(pyridin-3-ylsulfanylamino)isoquinoline-6-carboxamide

C25H29N5O4S — CID 166683144

IUPAC1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxy-4-(pyridin-3-ylsulfanylamino)isoquinoline-6-carboxamide
SMILESCC[C@@H]1CC(=O)N[C@@H]1COc1ncc(NSc2cccnc2)c2cc(C(N)=O)c(OC(C)C)cc12
InChIInChI=1S/C25H29N5O4S/c1-4-15-8-23(31)29-21(15)13-33-25-18-10-22(34-14(2)3)19(24(26)32)9-17(18)20(12-28-25)30-35-16-6-5-7-27-11-16/h5-7,9-12,14-15,21,30H,4,8,13H2,1-3H3,(H2,26,32)(H,29,31)/t15-,21-/m1/s1
InChIKeyKNRBINLONPTYSB-QVKFZJNVSA-N
MW495.61 g/mol
LogP3.93
Rot. Bonds10

About 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxy-4-(pyridin-3-ylsulfanylamino)isoquinoline-6-carboxamide

1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxy-4-(pyridin-3-ylsulfanylamino)isoquinoline-6-carboxamide (PubChem CID 166683144) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxy-4-(pyridin-3-ylsulfanylamino)isoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxy-4-(pyridin-3-ylsulfanylamino)isoquinoline-6-carboxamide
PubChem CID166683144
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxy-4-(pyridin-3-ylsulfanylamino)isoquinoline-6-carboxamide
SMILESCC[C@@H]1CC(=O)N[C@@H]1COc1ncc(NSc2cccnc2)c2cc(C(N)=O)c(OC(C)C)cc12
InChIInChI=1S/C25H29N5O4S/c1-4-15-8-23(31)29-21(15)13-33-25-18-10-22(34-14(2)3)19(24(26)32)9-17(18)20(12-28-25)30-35-16-6-5-7-27-11-16/h5-7,9-12,14-15,21,30H,4,8,13H2,1-3H3,(H2,26,32)(H,29,31)/t15-,21-/m1/s1
InChIKeyKNRBINLONPTYSB-QVKFZJNVSA-N
XLogP3.93
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxy-4-(pyridin-3-ylsulfanylamino)isoquinoline-6-carboxamide with MolForge

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Related Compounds

1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-imidazol-5-ylsulfonylamino)-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 126622228
N-[1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-6-formyl-7-propan-2-yloxyisoquinolin-4-yl]pyridine-3-sulfinamide;methanamine
CID 145264179
4-bromo-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 126622165
1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-8-fluoro-7-methoxyisoquinoline-6-carboxamide
CID 166972423
1-[(4-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 166972371
1-[[(2S,4R)-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 118414884
1-[[(2S,4S)-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 118414742
1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 134214180
4-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-6-propan-2-yloxyquinoline-7-carboxamide
CID 138726883
1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-(3-oxocyclobutyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 170427374
4-bromo-1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carbonitrile
CID 146599023
1-[[(2S,4R)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 118414670

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxy-4-(pyridin-3-ylsulfanylamino)isoquinoline-6-carboxamide?
The IUPAC name of 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxy-4-(pyridin-3-ylsulfanylamino)isoquinoline-6-carboxamide (CID 166683144) is 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxy-4-(pyridin-3-ylsulfanylamino)isoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxy-4-(pyridin-3-ylsulfanylamino)isoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxy-4-(pyridin-3-ylsulfanylamino)isoquinoline-6-carboxamide is CC[C@@H]1CC(=O)N[C@@H]1COc1ncc(NSc2cccnc2)c2cc(C(N)=O)c(OC(C)C)cc12.
What is the InChIKey of 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxy-4-(pyridin-3-ylsulfanylamino)isoquinoline-6-carboxamide?
The InChIKey is KNRBINLONPTYSB-QVKFZJNVSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-4-15-8-23(31)29-21(15)13-33-25-18-10-22(34-14(2)3)19(24(26)32)9-17(18)20(12-28-25)30-35-16-6-5-7-27-11-16/h5-7,9-12,14-15,21,30H,4,8,13H2,1-3H3,(H2,26,32)(H,29,31)/t15-,21-/m1/s1.
What are the key properties of 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxy-4-(pyridin-3-ylsulfanylamino)isoquinoline-6-carboxamide?
1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxy-4-(pyridin-3-ylsulfanylamino)isoquinoline-6-carboxamide has a molecular weight of 495.61 g/mol, XLogP of 3.93, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxy-4-(pyridin-3-ylsulfanylamino)isoquinoline-6-carboxamide is sourced from PubChem (CID 166683144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).