ethyl 5-[[(1S)-2-(dimethylamino)-1-(oxan-4-yl)ethyl]carbamoyl]-6,6-dimethyl-3-[(6-nitroisoquinolin-1-yl)amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;sulfane

C29H40N8O6S — CID 165040045

IUPACethyl 5-[[(1S)-2-(dimethylamino)-1-(oxan-4-yl)ethyl]carbamoyl]-6,6-dimethyl-3-[(6-nitroisoquinolin-1-yl)amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;sulfane
SMILESCCOC(=O)n1nc(Nc2nccc3cc([N+](=O)[O-])ccc23)c2c1C(C)(C)N(C(=O)N[C@H](CN(C)C)C1CCOCC1)C2.S
InChIInChI=1S/C29H38N8O6.H2S/c1-6-43-28(39)36-24-22(26(33-36)32-25-21-8-7-20(37(40)41)15-19(21)9-12-30-25)16-35(29(24,2)3)27(38)31-23(17-34(4)5)18-10-13-42-14-11-18;/h7-9,12,15,18,23H,6,10-11,13-14,16-17H2,1-5H3,(H,31,38)(H,30,32,33);1H2/t23-;/m1./s1
InChIKeyNYXWUNBSZCKHLO-GNAFDRTKSA-N
MW628.76 g/mol
LogP4.32
Rot. Bonds8

About ethyl 5-[[(1S)-2-(dimethylamino)-1-(oxan-4-yl)ethyl]carbamoyl]-6,6-dimethyl-3-[(6-nitroisoquinolin-1-yl)amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;sulfane

ethyl 5-[[(1S)-2-(dimethylamino)-1-(oxan-4-yl)ethyl]carbamoyl]-6,6-dimethyl-3-[(6-nitroisoquinolin-1-yl)amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;sulfane (PubChem CID 165040045) has the molecular formula C29H40N8O6S and a molecular weight of 628.76 g/mol. Its IUPAC name is ethyl 5-[[(1S)-2-(dimethylamino)-1-(oxan-4-yl)ethyl]carbamoyl]-6,6-dimethyl-3-[(6-nitroisoquinolin-1-yl)amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;sulfane.

Molecular Properties

Compound Nameethyl 5-[[(1S)-2-(dimethylamino)-1-(oxan-4-yl)ethyl]carbamoyl]-6,6-dimethyl-3-[(6-nitroisoquinolin-1-yl)amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;sulfane
PubChem CID165040045
Molecular FormulaC29H40N8O6S
Molecular Weight628.76 g/mol
Exact Mass628.28
IUPAC Nameethyl 5-[[(1S)-2-(dimethylamino)-1-(oxan-4-yl)ethyl]carbamoyl]-6,6-dimethyl-3-[(6-nitroisoquinolin-1-yl)amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;sulfane
SMILESCCOC(=O)n1nc(Nc2nccc3cc([N+](=O)[O-])ccc23)c2c1C(C)(C)N(C(=O)N[C@H](CN(C)C)C1CCOCC1)C2.S
InChIInChI=1S/C29H38N8O6.H2S/c1-6-43-28(39)36-24-22(26(33-36)32-25-21-8-7-20(37(40)41)15-19(21)9-12-30-25)16-35(29(24,2)3)27(38)31-23(17-34(4)5)18-10-13-42-14-11-18;/h7-9,12,15,18,23H,6,10-11,13-14,16-17H2,1-5H3,(H,31,38)(H,30,32,33);1H2/t23-;/m1./s1
InChIKeyNYXWUNBSZCKHLO-GNAFDRTKSA-N
XLogP4.32
TPSA156.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 5-[[(1S)-2-(dimethylamino)-1-(oxan-4-yl)ethyl]carbamoyl]-6,6-dimethyl-3-[(6-nitroisoquinolin-1-yl)amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(1S)-2-(dimethylamino)-1-(oxan-4-yl)ethyl]carbamoyl]-6,6-dimethyl-3-[(6-nitroisoquinolin-1-yl)amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;sulfane?
The IUPAC name of ethyl 5-[[(1S)-2-(dimethylamino)-1-(oxan-4-yl)ethyl]carbamoyl]-6,6-dimethyl-3-[(6-nitroisoquinolin-1-yl)amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;sulfane (CID 165040045) is ethyl 5-[[(1S)-2-(dimethylamino)-1-(oxan-4-yl)ethyl]carbamoyl]-6,6-dimethyl-3-[(6-nitroisoquinolin-1-yl)amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;sulfane.
What is the SMILES notation for ethyl 5-[[(1S)-2-(dimethylamino)-1-(oxan-4-yl)ethyl]carbamoyl]-6,6-dimethyl-3-[(6-nitroisoquinolin-1-yl)amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;sulfane?
The canonical SMILES for ethyl 5-[[(1S)-2-(dimethylamino)-1-(oxan-4-yl)ethyl]carbamoyl]-6,6-dimethyl-3-[(6-nitroisoquinolin-1-yl)amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;sulfane is CCOC(=O)n1nc(Nc2nccc3cc([N+](=O)[O-])ccc23)c2c1C(C)(C)N(C(=O)N[C@H](CN(C)C)C1CCOCC1)C2.S.
What is the InChIKey of ethyl 5-[[(1S)-2-(dimethylamino)-1-(oxan-4-yl)ethyl]carbamoyl]-6,6-dimethyl-3-[(6-nitroisoquinolin-1-yl)amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;sulfane?
The InChIKey is NYXWUNBSZCKHLO-GNAFDRTKSA-N. The full InChI is InChI=1S/C29H38N8O6.H2S/c1-6-43-28(39)36-24-22(26(33-36)32-25-21-8-7-20(37(40)41)15-19(21)9-12-30-25)16-35(29(24,2)3)27(38)31-23(17-34(4)5)18-10-13-42-14-11-18;/h7-9,12,15,18,23H,6,10-11,13-14,16-17H2,1-5H3,(H,31,38)(H,30,32,33);1H2/t23-;/m1./s1.
What are the key properties of ethyl 5-[[(1S)-2-(dimethylamino)-1-(oxan-4-yl)ethyl]carbamoyl]-6,6-dimethyl-3-[(6-nitroisoquinolin-1-yl)amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;sulfane?
ethyl 5-[[(1S)-2-(dimethylamino)-1-(oxan-4-yl)ethyl]carbamoyl]-6,6-dimethyl-3-[(6-nitroisoquinolin-1-yl)amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;sulfane has a molecular weight of 628.76 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(1S)-2-(dimethylamino)-1-(oxan-4-yl)ethyl]carbamoyl]-6,6-dimethyl-3-[(6-nitroisoquinolin-1-yl)amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;sulfane is sourced from PubChem (CID 165040045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).