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

C24H31N5O4 — CID 86654736

IUPACtert-butyl N-[(3R,4R)-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate
SMILESCc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3NC(=O)OC(C)(C)C)cc3c2C(=O)NC3)c1
InChIInChI=1S/C24H31N5O4/c1-14-6-5-7-16(10-14)26-21-20-15(12-25-22(20)30)11-19(29-21)27-17-8-9-32-13-18(17)28-23(31)33-24(2,3)4/h5-7,10-11,17-18H,8-9,12-13H2,1-4H3,(H,25,30)(H,28,31)(H2,26,27,29)/t17-,18+/m1/s1
InChIKeyZELFXUVRBSYFHY-MSOLQXFVSA-N
MW453.54 g/mol
LogP3.47
Rot. Bonds5

About 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

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 (PubChem CID 86654736) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate
PubChem CID86654736
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Nametert-butyl N-[(3R,4R)-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate
SMILESCc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3NC(=O)OC(C)(C)C)cc3c2C(=O)NC3)c1
InChIInChI=1S/C24H31N5O4/c1-14-6-5-7-16(10-14)26-21-20-15(12-25-22(20)30)11-19(29-21)27-17-8-9-32-13-18(17)28-23(31)33-24(2,3)4/h5-7,10-11,17-18H,8-9,12-13H2,1-4H3,(H,25,30)(H,28,31)(H2,26,27,29)/t17-,18+/m1/s1
InChIKeyZELFXUVRBSYFHY-MSOLQXFVSA-N
XLogP3.47
TPSA113.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[(3R,4R)-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid
CID 67238082
[(3R,4R)-2-tert-butyl-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid
CID 67238088
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
[(1S,2R)-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclopentyl]carbamic acid
CID 67238725
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 N-[4-(3-methylanilino)cyclohexyl]carbamate
CID 103715317
tert-butyl N-[3-(3-methylanilino)cyclopentyl]carbamate
CID 79461940
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
tert-butyl N-[4-[[6-carbamoyl-5-[(6-propan-2-yloxy-2-pyridinyl)amino]pyridazin-3-yl]amino]oxan-3-yl]carbamate
CID 123358274
[(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
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-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-fluoro-3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 53252273

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3NC(=O)OC(C)(C)C)cc3c2C(=O)NC3)c1.
What is the InChIKey of 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?
The InChIKey is ZELFXUVRBSYFHY-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-14-6-5-7-16(10-14)26-21-20-15(12-25-22(20)30)11-19(29-21)27-17-8-9-32-13-18(17)28-23(31)33-24(2,3)4/h5-7,10-11,17-18H,8-9,12-13H2,1-4H3,(H,25,30)(H,28,31)(H2,26,27,29)/t17-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 453.54 g/mol, XLogP of 3.47, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86654736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).