tert-butyl (3S,4S)-3,4-dihydroxy-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-1-carboxylate

C30H35N5O6 — CID 66711835

IUPACtert-butyl (3S,4S)-3,4-dihydroxy-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCOc1cc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIInChI=1S/C30H35N5O6/c1-29(2,3)41-28(37)34-15-14-30(38,26(36)18-34)19-10-12-22(25(16-19)40-5)32-27-31-17-20-11-13-23(35(20)33-27)21-8-6-7-9-24(21)39-4/h6-13,16-17,26,36,38H,14-15,18H2,1-5H3,(H,32,33)/t26-,30-/m0/s1
InChIKeyAEFQMQXPGQEKCA-YZNIXAGQSA-N
MW561.64 g/mol
LogP4.35
Rot. Bonds6

About tert-butyl (3S,4S)-3,4-dihydroxy-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-1-carboxylate

tert-butyl (3S,4S)-3,4-dihydroxy-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 66711835) has the molecular formula C30H35N5O6 and a molecular weight of 561.64 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3,4-dihydroxy-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3,4-dihydroxy-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-1-carboxylate
PubChem CID66711835
Molecular FormulaC30H35N5O6
Molecular Weight561.64 g/mol
Exact Mass561.26
IUPAC Nametert-butyl (3S,4S)-3,4-dihydroxy-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCOc1cc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIInChI=1S/C30H35N5O6/c1-29(2,3)41-28(37)34-15-14-30(38,26(36)18-34)19-10-12-22(25(16-19)40-5)32-27-31-17-20-11-13-23(35(20)33-27)21-8-6-7-9-24(21)39-4/h6-13,16-17,26,36,38H,14-15,18H2,1-5H3,(H,32,33)/t26-,30-/m0/s1
InChIKeyAEFQMQXPGQEKCA-YZNIXAGQSA-N
XLogP4.35
TPSA130.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S,4S)-3,4-dihydroxy-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3,4-dihydroxy-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3,4-dihydroxy-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-1-carboxylate (CID 66711835) is tert-butyl (3S,4S)-3,4-dihydroxy-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3,4-dihydroxy-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3,4-dihydroxy-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-1-carboxylate is COc1cc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1.
What is the InChIKey of tert-butyl (3S,4S)-3,4-dihydroxy-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The InChIKey is AEFQMQXPGQEKCA-YZNIXAGQSA-N. The full InChI is InChI=1S/C30H35N5O6/c1-29(2,3)41-28(37)34-15-14-30(38,26(36)18-34)19-10-12-22(25(16-19)40-5)32-27-31-17-20-11-13-23(35(20)33-27)21-8-6-7-9-24(21)39-4/h6-13,16-17,26,36,38H,14-15,18H2,1-5H3,(H,32,33)/t26-,30-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3,4-dihydroxy-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-1-carboxylate?
tert-butyl (3S,4S)-3,4-dihydroxy-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 561.64 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3,4-dihydroxy-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 66711835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).