benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate;ethane;2-methoxy-2-methylpropane

C37H55N7O4 — CID 142900618

IUPACbenzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate;ethane;2-methoxy-2-methylpropane
SMILESCC.CCc1c(NCC(C=O)NC(=O)OCc2ccccc2)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.COC(C)(C)C
InChIInChI=1S/C30H37N7O3.C5H12O.C2H6/c1-2-25-28(32-17-24(18-38)35-30(39)40-19-21-7-4-3-5-8-21)33-20-34-29(25)37-15-12-22(13-16-37)26-11-10-23-9-6-14-31-27(23)36-26;1-5(2,3)6-4;1-2/h3-5,7-8,10-11,18,20,22,24H,2,6,9,12-17,19H2,1H3,(H,31,36)(H,35,39)(H,32,33,34);1-4H3;1-2H3
InChIKeySVZPABNHTWOQHF-UHFFFAOYSA-N
MW661.89 g/mol
LogP6.54
Rot. Bonds10

About benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate;ethane;2-methoxy-2-methylpropane

benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate;ethane;2-methoxy-2-methylpropane (PubChem CID 142900618) has the molecular formula C37H55N7O4 and a molecular weight of 661.89 g/mol. Its IUPAC name is benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate;ethane;2-methoxy-2-methylpropane.

Molecular Properties

Compound Namebenzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate;ethane;2-methoxy-2-methylpropane
PubChem CID142900618
Molecular FormulaC37H55N7O4
Molecular Weight661.89 g/mol
Exact Mass661.43
IUPAC Namebenzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate;ethane;2-methoxy-2-methylpropane
SMILESCC.CCc1c(NCC(C=O)NC(=O)OCc2ccccc2)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.COC(C)(C)C
InChIInChI=1S/C30H37N7O3.C5H12O.C2H6/c1-2-25-28(32-17-24(18-38)35-30(39)40-19-21-7-4-3-5-8-21)33-20-34-29(25)37-15-12-22(13-16-37)26-11-10-23-9-6-14-31-27(23)36-26;1-5(2,3)6-4;1-2/h3-5,7-8,10-11,18,20,22,24H,2,6,9,12-17,19H2,1H3,(H,31,36)(H,35,39)(H,32,33,34);1-4H3;1-2H3
InChIKeySVZPABNHTWOQHF-UHFFFAOYSA-N
XLogP6.54
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.89
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate;ethane;2-methoxy-2-methylpropane with MolForge

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Related Compounds

benzyl (4S)-4-[[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 57737460
(1,1-dimethylethyl) 3-[[5-fluoro-6-[4-(1,2,3,4-tetrahydro-1,8-naphthyridin-7-yl)-1-piperidinyl]-4-pyrimidinyl]amino]-N-[(phenylmethoxy)carbonyl]alaninate
CID 57832846
(2S)-3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 57832916
tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-fluorophenyl)carbamoylamino]propanoate
CID 59593208
benzyl (2S)-4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate
CID 67246403
Benzyl 4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 67246837
3-[[5-Fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 67326856
Tert-butyl 3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 68453179
(2S)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
CID 69060863
2-Benzyloxycarbonylamino-3-{2-methoxy-5-methyl-6-[4-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-piperidin-1-yl]-pyrimidin-4-ylamino}-propionic acid bis (trifluoroacetate)
CID 86618927
2-Benzyloxycarbonylamino-3-{5-formyl-6-[4-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-piperidin-1-yl]-pyrimidin-4-ylamino}-propionic acid bis (trifluoroacetate)
CID 86618931
2-Benzyloxycarbonylamino-3-[5-ethyl-6-[3-(5,6,7,8-tetrahydro-[1,8]-naphthyridin-2-yl) propylamino]-pyrimidin-4-ylamino]-propionic acid bis(trifluoroacetate)
CID 86639118

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate;ethane;2-methoxy-2-methylpropane?
The IUPAC name of benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate;ethane;2-methoxy-2-methylpropane (CID 142900618) is benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate;ethane;2-methoxy-2-methylpropane.
What is the SMILES notation for benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate;ethane;2-methoxy-2-methylpropane?
The canonical SMILES for benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate;ethane;2-methoxy-2-methylpropane is CC.CCc1c(NCC(C=O)NC(=O)OCc2ccccc2)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.COC(C)(C)C.
What is the InChIKey of benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate;ethane;2-methoxy-2-methylpropane?
The InChIKey is SVZPABNHTWOQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3.C5H12O.C2H6/c1-2-25-28(32-17-24(18-38)35-30(39)40-19-21-7-4-3-5-8-21)33-20-34-29(25)37-15-12-22(13-16-37)26-11-10-23-9-6-14-31-27(23)36-26;1-5(2,3)6-4;1-2/h3-5,7-8,10-11,18,20,22,24H,2,6,9,12-17,19H2,1H3,(H,31,36)(H,35,39)(H,32,33,34);1-4H3;1-2H3.
What are the key properties of benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate;ethane;2-methoxy-2-methylpropane?
benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate;ethane;2-methoxy-2-methylpropane has a molecular weight of 661.89 g/mol, XLogP of 6.54, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate;ethane;2-methoxy-2-methylpropane is sourced from PubChem (CID 142900618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).