methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]but-2-enoate

C22H33N3O5 — CID 175199883

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]but-2-enoate
SMILESCOC(=O)C(=CCOCCCCc1ccc2c(n1)CCCN2)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O5/c1-22(2,3)30-21(27)25-19(20(26)28-4)12-15-29-14-6-5-8-16-10-11-17-18(24-16)9-7-13-23-17/h10-12,23H,5-9,13-15H2,1-4H3,(H,25,27)
InChIKeyWVQSRHUWHBOFLH-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.36
Rot. Bonds9

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]but-2-enoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]but-2-enoate (PubChem CID 175199883) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]but-2-enoate
PubChem CID175199883
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]but-2-enoate
SMILESCOC(=O)C(=CCOCCCCc1ccc2c(n1)CCCN2)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O5/c1-22(2,3)30-21(27)25-19(20(26)28-4)12-15-29-14-6-5-8-16-10-11-17-18(24-16)9-7-13-23-17/h10-12,23H,5-9,13-15H2,1-4H3,(H,25,27)
InChIKeyWVQSRHUWHBOFLH-UHFFFAOYSA-N
XLogP3.36
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid
CID 175194563
tert-butyl 2-[2-[2-(5,5-dimethyloxan-2-yl)phenyl]-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
CID 175117925
dimethyl 2-methyl-2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)propanedioate
CID 155738960
tert-butyl N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]carbamate
CID 54085210
methyl 2-(2-cyclopropylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
CID 146417457
tert-butyl 7-(4-prop-2-enoxybutyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 146551735
2-(2-ethylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid
CID 174983628
2-(4-ethoxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 174982017
(2S)-2-[(1-methylindazole-4-carbonyl)amino]-6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]hexanoic acid
CID 175201136
2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 175332192
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
tert-butyl N-[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]carbamate
CID 46941832

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]but-2-enoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]but-2-enoate (CID 175199883) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]but-2-enoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]but-2-enoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]but-2-enoate is COC(=O)C(=CCOCCCCc1ccc2c(n1)CCCN2)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]but-2-enoate?
The InChIKey is WVQSRHUWHBOFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-22(2,3)30-21(27)25-19(20(26)28-4)12-15-29-14-6-5-8-16-10-11-17-18(24-16)9-7-13-23-17/h10-12,23H,5-9,13-15H2,1-4H3,(H,25,27).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]but-2-enoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]but-2-enoate has a molecular weight of 419.52 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]but-2-enoate is sourced from PubChem (CID 175199883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).