(1R,3S,8aR)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide

C35H41N5O7S2 — CID 57397198

IUPAC(1R,3S,8aR)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)[C@H]2CCCC(=O)N21)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C35H41N5O7S2/c1-6-20-16-35(20,34(43)39-49(44,45)21-10-11-21)38-32(42)26-15-29(25-8-7-9-30(41)40(25)26)47-28-14-23(33-37-24(17-48-33)18(2)3)36-31-19(4)27(46-5)13-12-22(28)31/h6,12-14,17-18,20-21,25-26,29H,1,7-11,15-16H2,2-5H3,(H,38,42)(H,39,43)/t20-,25-,26+,29-,35-/m1/s1
InChIKeyBVJGKKVXKDOJQQ-CQFXNCCKSA-N
MW707.88 g/mol
LogP4.37
Rot. Bonds11

About (1R,3S,8aR)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide

(1R,3S,8aR)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide (PubChem CID 57397198) has the molecular formula C35H41N5O7S2 and a molecular weight of 707.88 g/mol. Its IUPAC name is (1R,3S,8aR)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,8aR)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
PubChem CID57397198
Molecular FormulaC35H41N5O7S2
Molecular Weight707.88 g/mol
Exact Mass707.24
IUPAC Name(1R,3S,8aR)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)[C@H]2CCCC(=O)N21)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C35H41N5O7S2/c1-6-20-16-35(20,34(43)39-49(44,45)21-10-11-21)38-32(42)26-15-29(25-8-7-9-30(41)40(25)26)47-28-14-23(33-37-24(17-48-33)18(2)3)36-31-19(4)27(46-5)13-12-22(28)31/h6,12-14,17-18,20-21,25-26,29H,1,7-11,15-16H2,2-5H3,(H,38,42)(H,39,43)/t20-,25-,26+,29-,35-/m1/s1
InChIKeyBVJGKKVXKDOJQQ-CQFXNCCKSA-N
XLogP4.37
TPSA156.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.88
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,3S,8aR)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,8aR)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
The IUPAC name of (1R,3S,8aR)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide (CID 57397198) is (1R,3S,8aR)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide.
What is the SMILES notation for (1R,3S,8aR)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
The canonical SMILES for (1R,3S,8aR)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)[C@H]2CCCC(=O)N21)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (1R,3S,8aR)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
The InChIKey is BVJGKKVXKDOJQQ-CQFXNCCKSA-N. The full InChI is InChI=1S/C35H41N5O7S2/c1-6-20-16-35(20,34(43)39-49(44,45)21-10-11-21)38-32(42)26-15-29(25-8-7-9-30(41)40(25)26)47-28-14-23(33-37-24(17-48-33)18(2)3)36-31-19(4)27(46-5)13-12-22(28)31/h6,12-14,17-18,20-21,25-26,29H,1,7-11,15-16H2,2-5H3,(H,38,42)(H,39,43)/t20-,25-,26+,29-,35-/m1/s1.
What are the key properties of (1R,3S,8aR)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide?
(1R,3S,8aR)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide has a molecular weight of 707.88 g/mol, XLogP of 4.37, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,8aR)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide is sourced from PubChem (CID 57397198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).