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

C24H31N5O4 — CID 67238082

IUPACtert-butyl-[(3R,4R)-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid
SMILESCc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N(C(=O)O)C(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(28-21)27-17-8-9-33-13-18(17)29(23(31)32)24(2,3)4/h5-7,10-11,17-18H,8-9,12-13H2,1-4H3,(H,25,30)(H,31,32)(H2,26,27,28)/t17-,18+/m1/s1
InChIKeyXBWZKYOMQOGEBY-MSOLQXFVSA-N
MW453.54 g/mol
LogP3.72
Rot. Bonds5

About 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

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 (PubChem CID 67238082) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl-[(3R,4R)-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid
PubChem CID67238082
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Nametert-butyl-[(3R,4R)-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid
SMILESCc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N(C(=O)O)C(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(28-21)27-17-8-9-33-13-18(17)29(23(31)32)24(2,3)4/h5-7,10-11,17-18H,8-9,12-13H2,1-4H3,(H,25,30)(H,31,32)(H2,26,27,28)/t17-,18+/m1/s1
InChIKeyXBWZKYOMQOGEBY-MSOLQXFVSA-N
XLogP3.72
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N(C(=O)O)C(C)(C)C)cc3c2C(=O)NC3)c1.
What is the InChIKey of 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?
The InChIKey is XBWZKYOMQOGEBY-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(28-21)27-17-8-9-33-13-18(17)29(23(31)32)24(2,3)4/h5-7,10-11,17-18H,8-9,12-13H2,1-4H3,(H,25,30)(H,31,32)(H2,26,27,28)/t17-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 453.54 g/mol, XLogP of 3.72, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67238082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).