tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(7-oxo-5,6-dihydropyrrolizin-2-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

C29H36FN5O7 — CID 71143904

IUPACtert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(7-oxo-5,6-dihydropyrrolizin-2-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1COCC[C@H]1Nc1nc(-c2cc3n(c2)CCC3=O)c2c(c1F)CN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C29H36FN5O7/c1-28(2,3)41-26(38)32-18-14-40-10-8-17(18)31-24-22(30)16-13-35(27(39)42-29(4,5)6)25(37)21(16)23(33-24)15-11-19-20(36)7-9-34(19)12-15/h11-12,17-18H,7-10,13-14H2,1-6H3,(H,31,33)(H,32,38)/t17-,18+/m1/s1
InChIKeyRWSDJQKJXLLVEN-MSOLQXFVSA-N
MW585.63 g/mol
LogP4.26
Rot. Bonds4

About tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(7-oxo-5,6-dihydropyrrolizin-2-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(7-oxo-5,6-dihydropyrrolizin-2-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 71143904) has the molecular formula C29H36FN5O7 and a molecular weight of 585.63 g/mol. Its IUPAC name is tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(7-oxo-5,6-dihydropyrrolizin-2-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(7-oxo-5,6-dihydropyrrolizin-2-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
PubChem CID71143904
Molecular FormulaC29H36FN5O7
Molecular Weight585.63 g/mol
Exact Mass585.26
IUPAC Nametert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(7-oxo-5,6-dihydropyrrolizin-2-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1COCC[C@H]1Nc1nc(-c2cc3n(c2)CCC3=O)c2c(c1F)CN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C29H36FN5O7/c1-28(2,3)41-26(38)32-18-14-40-10-8-17(18)31-24-22(30)16-13-35(27(39)42-29(4,5)6)25(37)21(16)23(33-24)15-11-19-20(36)7-9-34(19)12-15/h11-12,17-18H,7-10,13-14H2,1-6H3,(H,31,33)(H,32,38)/t17-,18+/m1/s1
InChIKeyRWSDJQKJXLLVEN-MSOLQXFVSA-N
XLogP4.26
TPSA141.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.63
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(7-oxo-5,6-dihydropyrrolizin-2-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(1,2-thiazol-5-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 71143875
tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 123539872
tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 71143930
tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(2-phenylethyl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 71143903
4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylic acid
CID 89310208
tert-butyl 4-chloro-7-fluoro-6-[[(3R,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 147393600
tert-butyl 4-(1,3-dimethylthieno[2,3-d]pyrazol-5-yl)-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 86727265
tert-butyl N-[(1R,2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(1-methylpyrazol-4-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamate
CID 67238656
6-[(3-aminooxan-4-yl)amino]-7-fluoro-4-(3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 78018753
tert-butyl 7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-4-thieno[2,3-b]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 159715809
tert-butyl N-[(3S)-4-(4-oxopiperidin-1-yl)oxan-3-yl]carbamate
CID 90290949
tert-butyl 4-chloro-7-fluoro-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 123658606

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(7-oxo-5,6-dihydropyrrolizin-2-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(7-oxo-5,6-dihydropyrrolizin-2-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (CID 71143904) is tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(7-oxo-5,6-dihydropyrrolizin-2-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(7-oxo-5,6-dihydropyrrolizin-2-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(7-oxo-5,6-dihydropyrrolizin-2-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N[C@H]1COCC[C@H]1Nc1nc(-c2cc3n(c2)CCC3=O)c2c(c1F)CN(C(=O)OC(C)(C)C)C2=O.
What is the InChIKey of tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(7-oxo-5,6-dihydropyrrolizin-2-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The InChIKey is RWSDJQKJXLLVEN-MSOLQXFVSA-N. The full InChI is InChI=1S/C29H36FN5O7/c1-28(2,3)41-26(38)32-18-14-40-10-8-17(18)31-24-22(30)16-13-35(27(39)42-29(4,5)6)25(37)21(16)23(33-24)15-11-19-20(36)7-9-34(19)12-15/h11-12,17-18H,7-10,13-14H2,1-6H3,(H,31,33)(H,32,38)/t17-,18+/m1/s1.
What are the key properties of tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(7-oxo-5,6-dihydropyrrolizin-2-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(7-oxo-5,6-dihydropyrrolizin-2-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 585.63 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-(7-oxo-5,6-dihydropyrrolizin-2-yl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 71143904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).