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

C30H39FN4O6 — CID 71143903

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@H]1COCC[C@H]1Nc1nc(CCc2ccccc2)c2c(c1F)CN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C30H39FN4O6/c1-29(2,3)40-27(37)34-22-17-39-15-14-20(22)32-25-24(31)19-16-35(28(38)41-30(4,5)6)26(36)23(19)21(33-25)13-12-18-10-8-7-9-11-18/h7-11,20,22H,12-17H2,1-6H3,(H,32,33)(H,34,37)/t20-,22+/m1/s1
InChIKeyKHHXMEFVCKCBBQ-IRLDBZIGSA-N
MW570.66 g/mol
LogP4.99
Rot. Bonds6

About 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

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 (PubChem CID 71143903) has the molecular formula C30H39FN4O6 and a molecular weight of 570.66 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-(2-phenylethyl)-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-(2-phenylethyl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
PubChem CID71143903
Molecular FormulaC30H39FN4O6
Molecular Weight570.66 g/mol
Exact Mass570.29
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@H]1COCC[C@H]1Nc1nc(CCc2ccccc2)c2c(c1F)CN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C30H39FN4O6/c1-29(2,3)40-27(37)34-22-17-39-15-14-20(22)32-25-24(31)19-16-35(28(38)41-30(4,5)6)26(36)23(19)21(33-25)13-12-18-10-8-7-9-11-18/h7-11,20,22H,12-17H2,1-6H3,(H,32,33)(H,34,37)/t20-,22+/m1/s1
InChIKeyKHHXMEFVCKCBBQ-IRLDBZIGSA-N
XLogP4.99
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.66
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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 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
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 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 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
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
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 121422057
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-[(3R,4R)-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate
CID 86654736
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-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]carbamate
CID 178006436

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-(2-phenylethyl)-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-(2-phenylethyl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (CID 71143903) is 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.
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-(2-phenylethyl)-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-(2-phenylethyl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N[C@H]1COCC[C@H]1Nc1nc(CCc2ccccc2)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-(2-phenylethyl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The InChIKey is KHHXMEFVCKCBBQ-IRLDBZIGSA-N. The full InChI is InChI=1S/C30H39FN4O6/c1-29(2,3)40-27(37)34-22-17-39-15-14-20(22)32-25-24(31)19-16-35(28(38)41-30(4,5)6)26(36)23(19)21(33-25)13-12-18-10-8-7-9-11-18/h7-11,20,22H,12-17H2,1-6H3,(H,32,33)(H,34,37)/t20-,22+/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-(2-phenylethyl)-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-(2-phenylethyl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 570.66 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2-phenylethyl)-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 71143903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).