benzyl 4-[1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]piperazine-1-carboxylate

C36H42N6O5 — CID 66888717

IUPACbenzyl 4-[1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Nc3nc(N4CCN(C(=O)OCc5ccccc5)CC4)cc4cc[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C36H42N6O5/c1-36(2,3)47-35(45)41-17-14-27(15-18-41)26-9-11-29(12-10-26)38-32-31-28(13-16-37-33(31)43)23-30(39-32)40-19-21-42(22-20-40)34(44)46-24-25-7-5-4-6-8-25/h4-13,16,23,27H,14-15,17-22,24H2,1-3H3,(H,37,43)(H,38,39)
InChIKeyQSGVHTAVXWNBPG-UHFFFAOYSA-N
MW638.77 g/mol
LogP6.24
Rot. Bonds6

About benzyl 4-[1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]piperazine-1-carboxylate

benzyl 4-[1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]piperazine-1-carboxylate (PubChem CID 66888717) has the molecular formula C36H42N6O5 and a molecular weight of 638.77 g/mol. Its IUPAC name is benzyl 4-[1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]piperazine-1-carboxylate
PubChem CID66888717
Molecular FormulaC36H42N6O5
Molecular Weight638.77 g/mol
Exact Mass638.32
IUPAC Namebenzyl 4-[1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Nc3nc(N4CCN(C(=O)OCc5ccccc5)CC4)cc4cc[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C36H42N6O5/c1-36(2,3)47-35(45)41-17-14-27(15-18-41)26-9-11-29(12-10-26)38-32-31-28(13-16-37-33(31)43)23-30(39-32)40-19-21-42(22-20-40)34(44)46-24-25-7-5-4-6-8-25/h4-13,16,23,27H,14-15,17-22,24H2,1-3H3,(H,37,43)(H,38,39)
InChIKeyQSGVHTAVXWNBPG-UHFFFAOYSA-N
XLogP6.24
TPSA120.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl 4-[1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[[8-oxo-3-(2-propan-2-yloxyphenyl)-7H-2,7-naphthyridin-1-yl]amino]phenyl]piperidine-1-carboxylate
CID 66888648
tert-butyl 4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidine-1-carboxylate
CID 66925689
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
8-[4-(1-acetylpiperidin-4-yl)anilino]-6-(5-hydroxy-3-pyridinyl)-2H-2,7-naphthyridin-1-one
CID 143841447
benzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 162494860
tert-butyl 4-[(6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-4-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylate
CID 137480660
tert-butyl 4-[4-[azetidine-3-carbonyl(phenylmethoxycarbonyl)amino]phenyl]piperidine-1-carboxylate
CID 90012519
8-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one
CID 58094409
benzyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinazolin-7-yl]piperazine-1-carboxylate
CID 172508951
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
6-(1H-indol-5-yl)-8-[4-[1-(1-oxoprop-1-en-2-yl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one
CID 143841236
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]piperazine-1-carboxylate (CID 66888717) is benzyl 4-[1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3nc(N4CCN(C(=O)OCc5ccccc5)CC4)cc4cc[nH]c(=O)c34)cc2)CC1.
What is the InChIKey of benzyl 4-[1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]piperazine-1-carboxylate?
The InChIKey is QSGVHTAVXWNBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O5/c1-36(2,3)47-35(45)41-17-14-27(15-18-41)26-9-11-29(12-10-26)38-32-31-28(13-16-37-33(31)43)23-30(39-32)40-19-21-42(22-20-40)34(44)46-24-25-7-5-4-6-8-25/h4-13,16,23,27H,14-15,17-22,24H2,1-3H3,(H,37,43)(H,38,39).
What are the key properties of benzyl 4-[1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]piperazine-1-carboxylate?
benzyl 4-[1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]piperazine-1-carboxylate has a molecular weight of 638.77 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 66888717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).