tert-butyl 7-[[4-[6-(7-cyanopyrazolo[1,5-a]pyridin-4-yl)-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperazin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C36H42N8O2 — CID 162714951

IUPACtert-butyl 7-[[4-[6-(7-cyanopyrazolo[1,5-a]pyridin-4-yl)-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperazin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1CN(c2ccc(C#N)n3nccc23)Cc2ccc(N3CCN(Cc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)CC3)nc21
InChIInChI=1S/C36H42N8O2/c1-25-21-43(31-9-8-30(20-37)44-32(31)11-13-38-44)23-28-7-10-33(39-34(25)28)41-17-15-40(16-18-41)22-26-5-6-27-12-14-42(24-29(27)19-26)35(45)46-36(2,3)4/h5-11,13,19,25H,12,14-18,21-24H2,1-4H3
InChIKeyWIFWSGDAMUPWES-UHFFFAOYSA-N
MW618.79 g/mol
LogP5.34
Rot. Bonds4

About tert-butyl 7-[[4-[6-(7-cyanopyrazolo[1,5-a]pyridin-4-yl)-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperazin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[[4-[6-(7-cyanopyrazolo[1,5-a]pyridin-4-yl)-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperazin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 162714951) has the molecular formula C36H42N8O2 and a molecular weight of 618.79 g/mol. Its IUPAC name is tert-butyl 7-[[4-[6-(7-cyanopyrazolo[1,5-a]pyridin-4-yl)-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperazin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[4-[6-(7-cyanopyrazolo[1,5-a]pyridin-4-yl)-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperazin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID162714951
Molecular FormulaC36H42N8O2
Molecular Weight618.79 g/mol
Exact Mass618.34
IUPAC Nametert-butyl 7-[[4-[6-(7-cyanopyrazolo[1,5-a]pyridin-4-yl)-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperazin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1CN(c2ccc(C#N)n3nccc23)Cc2ccc(N3CCN(Cc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)CC3)nc21
InChIInChI=1S/C36H42N8O2/c1-25-21-43(31-9-8-30(20-37)44-32(31)11-13-38-44)23-28-7-10-33(39-34(25)28)41-17-15-40(16-18-41)22-26-5-6-27-12-14-42(24-29(27)19-26)35(45)46-36(2,3)4/h5-11,13,19,25H,12,14-18,21-24H2,1-4H3
InChIKeyWIFWSGDAMUPWES-UHFFFAOYSA-N
XLogP5.34
TPSA93.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.79
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 7-[[4-[6-(7-cyanopyrazolo[1,5-a]pyridin-4-yl)-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperazin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[4-[6-(7-cyanopyrazolo[1,5-a]pyridin-4-yl)-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperazin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[[4-[6-(7-cyanopyrazolo[1,5-a]pyridin-4-yl)-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperazin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 162714951) is tert-butyl 7-[[4-[6-(7-cyanopyrazolo[1,5-a]pyridin-4-yl)-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperazin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[[4-[6-(7-cyanopyrazolo[1,5-a]pyridin-4-yl)-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperazin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[[4-[6-(7-cyanopyrazolo[1,5-a]pyridin-4-yl)-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperazin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1CN(c2ccc(C#N)n3nccc23)Cc2ccc(N3CCN(Cc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)CC3)nc21.
What is the InChIKey of tert-butyl 7-[[4-[6-(7-cyanopyrazolo[1,5-a]pyridin-4-yl)-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperazin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is WIFWSGDAMUPWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N8O2/c1-25-21-43(31-9-8-30(20-37)44-32(31)11-13-38-44)23-28-7-10-33(39-34(25)28)41-17-15-40(16-18-41)22-26-5-6-27-12-14-42(24-29(27)19-26)35(45)46-36(2,3)4/h5-11,13,19,25H,12,14-18,21-24H2,1-4H3.
What are the key properties of tert-butyl 7-[[4-[6-(7-cyanopyrazolo[1,5-a]pyridin-4-yl)-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperazin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[[4-[6-(7-cyanopyrazolo[1,5-a]pyridin-4-yl)-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperazin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 618.79 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[4-[6-(7-cyanopyrazolo[1,5-a]pyridin-4-yl)-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperazin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 162714951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).