tert-butyl 7-[3-[3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]azetidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C31H42N4O7 — CID 134514767

IUPACtert-butyl 7-[3-[3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]azetidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCOC(=O)[C@H](COC1CN(CCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H42N4O7/c1-31(2,3)42-30(38)35-17-8-12-23-14-15-24(32-27(23)35)13-9-16-34-18-25(19-34)40-21-26(28(36)39-4)33-29(37)41-20-22-10-6-5-7-11-22/h5-7,10-11,14-15,25-26H,8-9,12-13,16-21H2,1-4H3,(H,33,37)/t26-/m0/s1
InChIKeyGRDMSLNCQCGEBH-SANMLTNESA-N
MW582.70 g/mol
LogP3.87
Rot. Bonds11

About tert-butyl 7-[3-[3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]azetidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[3-[3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]azetidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 134514767) has the molecular formula C31H42N4O7 and a molecular weight of 582.70 g/mol. Its IUPAC name is tert-butyl 7-[3-[3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]azetidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[3-[3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]azetidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID134514767
Molecular FormulaC31H42N4O7
Molecular Weight582.70 g/mol
Exact Mass582.31
IUPAC Nametert-butyl 7-[3-[3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]azetidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCOC(=O)[C@H](COC1CN(CCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H42N4O7/c1-31(2,3)42-30(38)35-17-8-12-23-14-15-24(32-27(23)35)13-9-16-34-18-25(19-34)40-21-26(28(36)39-4)33-29(37)41-20-22-10-6-5-7-11-22/h5-7,10-11,14-15,25-26H,8-9,12-13,16-21H2,1-4H3,(H,33,37)/t26-/m0/s1
InChIKeyGRDMSLNCQCGEBH-SANMLTNESA-N
XLogP3.87
TPSA119.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.70
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 7-[3-[3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]azetidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[4-[3-fluoropropyl-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 139463459
tert-butyl 7-[4-[2-acetamidoethyl-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 153429312
2-(phenylmethoxycarbonylamino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]oxypropanoic acid
CID 134500237
tert-butyl 7-[3-[(3R)-3-[[(2S)-3-methoxy-2-(naphthalen-1-ylamino)-3-oxopropyl]carbamoyl]piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 165121805
(3R)-1-[3-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]propyl]piperidine-3-carboxylic acid
CID 165121279
methyl (2R)-3-cyclopentyloxy-2-(phenylmethoxycarbonylamino)propanoate
CID 169233072
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089
benzyl 2-(3-oxopropyl)-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylate
CID 102072896
tert-butyl 7-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 53397403
tert-butyl 7-[2-[(4-iodophenyl)methoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 153467939
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
tert-butyl 7-[2-[4-(methoxymethyl)pyrazol-1-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 139422176

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-[3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]azetidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-[3-[3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]azetidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 134514767) is tert-butyl 7-[3-[3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]azetidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[3-[3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]azetidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[3-[3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]azetidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is COC(=O)[C@H](COC1CN(CCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 7-[3-[3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]azetidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is GRDMSLNCQCGEBH-SANMLTNESA-N. The full InChI is InChI=1S/C31H42N4O7/c1-31(2,3)42-30(38)35-17-8-12-23-14-15-24(32-27(23)35)13-9-16-34-18-25(19-34)40-21-26(28(36)39-4)33-29(37)41-20-22-10-6-5-7-11-22/h5-7,10-11,14-15,25-26H,8-9,12-13,16-21H2,1-4H3,(H,33,37)/t26-/m0/s1.
What are the key properties of tert-butyl 7-[3-[3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]azetidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-[3-[3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]azetidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 582.70 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-[3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]azetidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 134514767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).