tert-butyl 4-[4-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]pyrazole-1-carboxylate

C34H44N6O5 — CID 58317654

IUPACtert-butyl 4-[4-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]pyrazole-1-carboxylate
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3CC(=O)OC(C)(C)C)c(-c3cnn(C(=O)OC(C)(C)C)c3)c3c2C(=O)NC3)c1
InChIInChI=1S/C34H44N6O5/c1-20-11-10-13-23(15-20)37-30-28-24(18-35-31(28)42)27(22-17-36-40(19-22)32(43)45-34(5,6)7)29(39-30)38-25-14-9-8-12-21(25)16-26(41)44-33(2,3)4/h10-11,13,15,17,19,21,25H,8-9,12,14,16,18H2,1-7H3,(H,35,42)(H2,37,38,39)/t21-,25-/m1/s1
InChIKeyXQOIURPVRIWLRC-PXDATVDWSA-N
MW616.76 g/mol
LogP6.73
Rot. Bonds7

About tert-butyl 4-[4-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]pyrazole-1-carboxylate

tert-butyl 4-[4-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]pyrazole-1-carboxylate (PubChem CID 58317654) has the molecular formula C34H44N6O5 and a molecular weight of 616.76 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]pyrazole-1-carboxylate
PubChem CID58317654
Molecular FormulaC34H44N6O5
Molecular Weight616.76 g/mol
Exact Mass616.34
IUPAC Nametert-butyl 4-[4-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]pyrazole-1-carboxylate
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3CC(=O)OC(C)(C)C)c(-c3cnn(C(=O)OC(C)(C)C)c3)c3c2C(=O)NC3)c1
InChIInChI=1S/C34H44N6O5/c1-20-11-10-13-23(15-20)37-30-28-24(18-35-31(28)42)27(22-17-36-40(19-22)32(43)45-34(5,6)7)29(39-30)38-25-14-9-8-12-21(25)16-26(41)44-33(2,3)4/h10-11,13,15,17,19,21,25H,8-9,12,14,16,18H2,1-7H3,(H,35,42)(H2,37,38,39)/t21-,25-/m1/s1
InChIKeyXQOIURPVRIWLRC-PXDATVDWSA-N
XLogP6.73
TPSA136.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[4-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]pyrazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[(1R,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]acetate
CID 58317636
tert-butyl 2-[(1R,2R)-2-[[7-bromo-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317574
[2-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
CID 67238540
[(1S,2R)-2-[[7-cyano-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
CID 67240333
methyl 4-cyano-2-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]pyridine-3-carboxylate
CID 58317555
methyl N-[(3R,4R)-4-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate
CID 118104442
tert-butyl N-[(3R,4R)-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate
CID 86654736
tert-butyl-[(1S,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 67239433
6-[(2-amino-3-methoxypropyl)amino]-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile
CID 67238695
tert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate
CID 69014084
tert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-4-pyrazolo[1,5-a]pyridin-3-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317597
2-methylpropyl 4-chloro-7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 58317715

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]pyrazole-1-carboxylate (CID 58317654) is tert-butyl 4-[4-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]pyrazole-1-carboxylate is Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3CC(=O)OC(C)(C)C)c(-c3cnn(C(=O)OC(C)(C)C)c3)c3c2C(=O)NC3)c1.
What is the InChIKey of tert-butyl 4-[4-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]pyrazole-1-carboxylate?
The InChIKey is XQOIURPVRIWLRC-PXDATVDWSA-N. The full InChI is InChI=1S/C34H44N6O5/c1-20-11-10-13-23(15-20)37-30-28-24(18-35-31(28)42)27(22-17-36-40(19-22)32(43)45-34(5,6)7)29(39-30)38-25-14-9-8-12-21(25)16-26(41)44-33(2,3)4/h10-11,13,15,17,19,21,25H,8-9,12,14,16,18H2,1-7H3,(H,35,42)(H2,37,38,39)/t21-,25-/m1/s1.
What are the key properties of tert-butyl 4-[4-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]pyrazole-1-carboxylate?
tert-butyl 4-[4-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]pyrazole-1-carboxylate has a molecular weight of 616.76 g/mol, XLogP of 6.73, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 58317654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).