benzyl 5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-3-[[1-(4-nitrobenzoyl)piperidin-3-yl]amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate

C38H44N8O6 — CID 121438526

IUPACbenzyl 5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-3-[[1-(4-nitrobenzoyl)piperidin-3-yl]amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
SMILESCN(C)C[C@@H](NC(=O)N1Cc2c(NC3CCCN(C(=O)c4ccc([N+](=O)[O-])cc4)C3)nn(C(=O)OCc3ccccc3)c2C1(C)C)c1ccccc1
InChIInChI=1S/C38H44N8O6/c1-38(2)33-31(23-44(38)36(48)40-32(24-42(3)4)27-14-9-6-10-15-27)34(41-45(33)37(49)52-25-26-12-7-5-8-13-26)39-29-16-11-21-43(22-29)35(47)28-17-19-30(20-18-28)46(50)51/h5-10,12-15,17-20,29,32H,11,16,21-25H2,1-4H3,(H,39,41)(H,40,48)/t29?,32-/m1/s1
InChIKeyNUVLNCLWXDVRCT-CUPMVOCTSA-N
MW708.82 g/mol
LogP5.76
Rot. Bonds10

About benzyl 5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-3-[[1-(4-nitrobenzoyl)piperidin-3-yl]amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate

benzyl 5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-3-[[1-(4-nitrobenzoyl)piperidin-3-yl]amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate (PubChem CID 121438526) has the molecular formula C38H44N8O6 and a molecular weight of 708.82 g/mol. Its IUPAC name is benzyl 5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-3-[[1-(4-nitrobenzoyl)piperidin-3-yl]amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-3-[[1-(4-nitrobenzoyl)piperidin-3-yl]amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
PubChem CID121438526
Molecular FormulaC38H44N8O6
Molecular Weight708.82 g/mol
Exact Mass708.34
IUPAC Namebenzyl 5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-3-[[1-(4-nitrobenzoyl)piperidin-3-yl]amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
SMILESCN(C)C[C@@H](NC(=O)N1Cc2c(NC3CCCN(C(=O)c4ccc([N+](=O)[O-])cc4)C3)nn(C(=O)OCc3ccccc3)c2C1(C)C)c1ccccc1
InChIInChI=1S/C38H44N8O6/c1-38(2)33-31(23-44(38)36(48)40-32(24-42(3)4)27-14-9-6-10-15-27)34(41-45(33)37(49)52-25-26-12-7-5-8-13-26)39-29-16-11-21-43(22-29)35(47)28-17-19-30(20-18-28)46(50)51/h5-10,12-15,17-20,29,32H,11,16,21-25H2,1-4H3,(H,39,41)(H,40,48)/t29?,32-/m1/s1
InChIKeyNUVLNCLWXDVRCT-CUPMVOCTSA-N
XLogP5.76
TPSA155.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.82
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl 5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-3-[[1-(4-nitrobenzoyl)piperidin-3-yl]amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate with MolForge

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Related Compounds

[amino-[4-amino-1-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-5,5-dimethyl-2H-pyrrol-3-yl]methylidene]-[1-(4-aminobenzoyl)piperidin-3-yl]azanium
CID 145111670
5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[[(3R)-1-phenylmethoxycarbonylpiperidine-3-carbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 140963661
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
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 121443974
[3-[(6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)amino]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 140963657
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
(4-nitrophenyl)-(4-phenylmethoxypiperidin-1-yl)methanone
CID 12806999
benzyl N-[1-(4-chlorobenzoyl)piperidin-3-yl]carbamate
CID 68593392
3-amino-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 59474188
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
(4-nitrophenyl)-[3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
CID 137358415
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(3-nitrobenzoyl)amino]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclopropane]-5-carboxamide
CID 140963667

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-3-[[1-(4-nitrobenzoyl)piperidin-3-yl]amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?
The IUPAC name of benzyl 5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-3-[[1-(4-nitrobenzoyl)piperidin-3-yl]amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate (CID 121438526) is benzyl 5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-3-[[1-(4-nitrobenzoyl)piperidin-3-yl]amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate.
What is the SMILES notation for benzyl 5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-3-[[1-(4-nitrobenzoyl)piperidin-3-yl]amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?
The canonical SMILES for benzyl 5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-3-[[1-(4-nitrobenzoyl)piperidin-3-yl]amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate is CN(C)C[C@@H](NC(=O)N1Cc2c(NC3CCCN(C(=O)c4ccc([N+](=O)[O-])cc4)C3)nn(C(=O)OCc3ccccc3)c2C1(C)C)c1ccccc1.
What is the InChIKey of benzyl 5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-3-[[1-(4-nitrobenzoyl)piperidin-3-yl]amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?
The InChIKey is NUVLNCLWXDVRCT-CUPMVOCTSA-N. The full InChI is InChI=1S/C38H44N8O6/c1-38(2)33-31(23-44(38)36(48)40-32(24-42(3)4)27-14-9-6-10-15-27)34(41-45(33)37(49)52-25-26-12-7-5-8-13-26)39-29-16-11-21-43(22-29)35(47)28-17-19-30(20-18-28)46(50)51/h5-10,12-15,17-20,29,32H,11,16,21-25H2,1-4H3,(H,39,41)(H,40,48)/t29?,32-/m1/s1.
What are the key properties of benzyl 5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-3-[[1-(4-nitrobenzoyl)piperidin-3-yl]amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?
benzyl 5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-3-[[1-(4-nitrobenzoyl)piperidin-3-yl]amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate has a molecular weight of 708.82 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-3-[[1-(4-nitrobenzoyl)piperidin-3-yl]amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate is sourced from PubChem (CID 121438526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).