tert-butyl 7-[4-[3-fluoropropyl-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C33H47FN4O6 — CID 139463459

IUPACtert-butyl 7-[4-[3-fluoropropyl-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCOC(=O)C(CCN(CCCF)CCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H47FN4O6/c1-33(2,3)44-32(41)38-22-10-14-26-16-17-27(35-29(26)38)15-8-9-20-37(21-11-19-34)23-18-28(30(39)42-4)36-31(40)43-24-25-12-6-5-7-13-25/h5-7,12-13,16-17,28H,8-11,14-15,18-24H2,1-4H3,(H,36,40)
InChIKeyNBEIUYCGVXOHKU-UHFFFAOYSA-N
MW614.76 g/mol
LogP5.61
Rot. Bonds15

About tert-butyl 7-[4-[3-fluoropropyl-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[4-[3-fluoropropyl-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 139463459) has the molecular formula C33H47FN4O6 and a molecular weight of 614.76 g/mol. Its IUPAC name is tert-butyl 7-[4-[3-fluoropropyl-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[4-[3-fluoropropyl-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID139463459
Molecular FormulaC33H47FN4O6
Molecular Weight614.76 g/mol
Exact Mass614.35
IUPAC Nametert-butyl 7-[4-[3-fluoropropyl-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCOC(=O)C(CCN(CCCF)CCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H47FN4O6/c1-33(2,3)44-32(41)38-22-10-14-26-16-17-27(35-29(26)38)15-8-9-20-37(21-11-19-34)23-18-28(30(39)42-4)36-31(40)43-24-25-12-6-5-7-13-25/h5-7,12-13,16-17,28H,8-11,14-15,18-24H2,1-4H3,(H,36,40)
InChIKeyNBEIUYCGVXOHKU-UHFFFAOYSA-N
XLogP5.61
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.76
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[4-[3-fluoropropyl-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate with MolForge

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Related Compounds

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
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
methyl (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoate
CID 151277281
4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 139463314
(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 139463789
5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentanoate
CID 169021469
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
CID 139473676
lithium 5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentanoate
CID 168874390
tert-butyl 7-hex-5-enyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 134394630
(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 139463549
tert-butyl 7-[4-[[2-(dimethylamino)-2-hydroxyethyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 175209042
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-[3-fluoropropyl-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 7-[4-[3-fluoropropyl-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[4-[3-fluoropropyl-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[4-[3-fluoropropyl-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is COC(=O)C(CCN(CCCF)CCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 7-[4-[3-fluoropropyl-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is NBEIUYCGVXOHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47FN4O6/c1-33(2,3)44-32(41)38-22-10-14-26-16-17-27(35-29(26)38)15-8-9-20-37(21-11-19-34)23-18-28(30(39)42-4)36-31(40)43-24-25-12-6-5-7-13-25/h5-7,12-13,16-17,28H,8-11,14-15,18-24H2,1-4H3,(H,36,40).
What are the key properties of tert-butyl 7-[4-[3-fluoropropyl-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-[4-[3-fluoropropyl-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 614.76 g/mol, XLogP of 5.61, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-[3-fluoropropyl-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 139463459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).