benzyl 4-[4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-naphthalen-1-yl-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazine-1-carboxylate

C39H42N6O3 — CID 176630845

IUPACbenzyl 4-[4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-naphthalen-1-yl-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazine-1-carboxylate
SMILESN#Cc1c(OCC23CCCN2CCC3)nc(N2CCN(C(=O)OCc3ccccc3)CC2)c2c1CN(c1cccc3ccccc13)CC2
InChIInChI=1S/C39H42N6O3/c40-25-33-34-26-44(35-14-6-12-30-11-4-5-13-31(30)35)20-15-32(34)36(41-37(33)48-28-39-16-7-18-45(39)19-8-17-39)42-21-23-43(24-22-42)38(46)47-27-29-9-2-1-3-10-29/h1-6,9-14H,7-8,15-24,26-28H2
InChIKeyBDEGSCICRVOBJR-UHFFFAOYSA-N
MW642.80 g/mol
LogP6.14
Rot. Bonds7

About benzyl 4-[4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-naphthalen-1-yl-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazine-1-carboxylate

benzyl 4-[4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-naphthalen-1-yl-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazine-1-carboxylate (PubChem CID 176630845) has the molecular formula C39H42N6O3 and a molecular weight of 642.80 g/mol. Its IUPAC name is benzyl 4-[4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-naphthalen-1-yl-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-naphthalen-1-yl-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazine-1-carboxylate
PubChem CID176630845
Molecular FormulaC39H42N6O3
Molecular Weight642.80 g/mol
Exact Mass642.33
IUPAC Namebenzyl 4-[4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-naphthalen-1-yl-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazine-1-carboxylate
SMILESN#Cc1c(OCC23CCCN2CCC3)nc(N2CCN(C(=O)OCc3ccccc3)CC2)c2c1CN(c1cccc3ccccc13)CC2
InChIInChI=1S/C39H42N6O3/c40-25-33-34-26-44(35-14-6-12-30-11-4-5-13-31(30)35)20-15-32(34)36(41-37(33)48-28-39-16-7-18-45(39)19-8-17-39)42-21-23-43(24-22-42)38(46)47-27-29-9-2-1-3-10-29/h1-6,9-14H,7-8,15-24,26-28H2
InChIKeyBDEGSCICRVOBJR-UHFFFAOYSA-N
XLogP6.14
TPSA85.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzyl 4-[4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-naphthalen-1-yl-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-naphthalen-1-yl-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-naphthalen-1-yl-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazine-1-carboxylate (CID 176630845) is benzyl 4-[4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-naphthalen-1-yl-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-naphthalen-1-yl-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-naphthalen-1-yl-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazine-1-carboxylate is N#Cc1c(OCC23CCCN2CCC3)nc(N2CCN(C(=O)OCc3ccccc3)CC2)c2c1CN(c1cccc3ccccc13)CC2.
What is the InChIKey of benzyl 4-[4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-naphthalen-1-yl-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazine-1-carboxylate?
The InChIKey is BDEGSCICRVOBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N6O3/c40-25-33-34-26-44(35-14-6-12-30-11-4-5-13-31(30)35)20-15-32(34)36(41-37(33)48-28-39-16-7-18-45(39)19-8-17-39)42-21-23-43(24-22-42)38(46)47-27-29-9-2-1-3-10-29/h1-6,9-14H,7-8,15-24,26-28H2.
What are the key properties of benzyl 4-[4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-naphthalen-1-yl-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazine-1-carboxylate?
benzyl 4-[4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-naphthalen-1-yl-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazine-1-carboxylate has a molecular weight of 642.80 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-naphthalen-1-yl-7,8-dihydro-5H-2,6-naphthyridin-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 176630845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).