tert-butyl 3-[5-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate

C76H82N10O8 — CID 158836351

IUPACtert-butyl 3-[5-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(-c3ccc(C4CCN(C(=O)OC(C)(C)C)C4)nc3)c3nc(-c4cccc5c4CCC5)c(OC)cc32)cc1.COc1ccc(Cn2nc(-c3ccc(C4CCN(C(=O)OC(C)(C)C)C4)nc3)c3nc(-c4cccc5c4CCC5)c(OC)cc32)cc1
InChIInChI=1S/2C38H41N5O4/c2*1-38(2,3)47-37(44)42-19-18-27(23-42)31-17-14-26(21-39-31)34-36-32(43(41-34)22-24-12-15-28(45-4)16-13-24)20-33(46-5)35(40-36)30-11-7-9-25-8-6-10-29(25)30/h2*7,9,11-17,20-21,27H,6,8,10,18-19,22-23H2,1-5H3
InChIKeyIXRNBDVNBARFSU-UHFFFAOYSA-N
MW1263.55 g/mol
LogP14.88
Rot. Bonds14

About tert-butyl 3-[5-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate

tert-butyl 3-[5-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate (PubChem CID 158836351) has the molecular formula C76H82N10O8 and a molecular weight of 1263.55 g/mol. Its IUPAC name is tert-butyl 3-[5-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate
PubChem CID158836351
Molecular FormulaC76H82N10O8
Molecular Weight1263.55 g/mol
Exact Mass1262.63
IUPAC Nametert-butyl 3-[5-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(-c3ccc(C4CCN(C(=O)OC(C)(C)C)C4)nc3)c3nc(-c4cccc5c4CCC5)c(OC)cc32)cc1.COc1ccc(Cn2nc(-c3ccc(C4CCN(C(=O)OC(C)(C)C)C4)nc3)c3nc(-c4cccc5c4CCC5)c(OC)cc32)cc1
InChIInChI=1S/2C38H41N5O4/c2*1-38(2,3)47-37(44)42-19-18-27(23-42)31-17-14-26(21-39-31)34-36-32(43(41-34)22-24-12-15-28(45-4)16-13-24)20-33(46-5)35(40-36)30-11-7-9-25-8-6-10-29(25)30/h2*7,9,11-17,20-21,27H,6,8,10,18-19,22-23H2,1-5H3
InChIKeyIXRNBDVNBARFSU-UHFFFAOYSA-N
XLogP14.88
TPSA183.20 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.55
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze tert-butyl 3-[5-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate (CID 158836351) is tert-butyl 3-[5-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate is COc1ccc(Cn2nc(-c3ccc(C4CCN(C(=O)OC(C)(C)C)C4)nc3)c3nc(-c4cccc5c4CCC5)c(OC)cc32)cc1.COc1ccc(Cn2nc(-c3ccc(C4CCN(C(=O)OC(C)(C)C)C4)nc3)c3nc(-c4cccc5c4CCC5)c(OC)cc32)cc1.
What is the InChIKey of tert-butyl 3-[5-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate?
The InChIKey is IXRNBDVNBARFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H41N5O4/c2*1-38(2,3)47-37(44)42-19-18-27(23-42)31-17-14-26(21-39-31)34-36-32(43(41-34)22-24-12-15-28(45-4)16-13-24)20-33(46-5)35(40-36)30-11-7-9-25-8-6-10-29(25)30/h2*7,9,11-17,20-21,27H,6,8,10,18-19,22-23H2,1-5H3.
What are the key properties of tert-butyl 3-[5-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[5-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate has a molecular weight of 1263.55 g/mol, XLogP of 14.88, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158836351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).