(3S)-3-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid

C26H31NO6 — CID 175472070

IUPAC(3S)-3-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid
SMILESC=CCCCOc1ccc2c(C(=O)OC)ccc([C@H]3CN(C(=O)O)CCC3OCC=C)c2c1
InChIInChI=1S/C26H31NO6/c1-4-6-7-15-32-18-8-9-19-21(25(28)31-3)11-10-20(22(19)16-18)23-17-27(26(29)30)13-12-24(23)33-14-5-2/h4-5,8-11,16,23-24H,1-2,6-7,12-15,17H2,3H3,(H,29,30)/t23-,24?/m1/s1
InChIKeyZVUUAIMRVJMEJS-MIHMCVIASA-N
MW453.54 g/mol
LogP5.01
Rot. Bonds10

About (3S)-3-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid

(3S)-3-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid (PubChem CID 175472070) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is (3S)-3-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid
PubChem CID175472070
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name(3S)-3-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid
SMILESC=CCCCOc1ccc2c(C(=O)OC)ccc([C@H]3CN(C(=O)O)CCC3OCC=C)c2c1
InChIInChI=1S/C26H31NO6/c1-4-6-7-15-32-18-8-9-19-21(25(28)31-3)11-10-20(22(19)16-18)23-17-27(26(29)30)13-12-24(23)33-14-5-2/h4-5,8-11,16,23-24H,1-2,6-7,12-15,17H2,3H3,(H,29,30)/t23-,24?/m1/s1
InChIKeyZVUUAIMRVJMEJS-MIHMCVIASA-N
XLogP5.01
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)piperidine-1-carboxylic acid
CID 175472083
2-tert-butyl-2-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid
CID 175472141
tert-butyl (2S,4S)-2-(7-but-3-enoxy-4-methoxycarbonylnaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylate
CID 164586396
6-hex-5-enoxynaphthalene-1-carboxylic acid
CID 57076344
3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylic acid
CID 68501130
4-(4-pent-4-enoxyphenyl)benzoic acid
CID 19419405
3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid
CID 91162502
2-[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl]-4-octoxybenzoic acid
CID 158622052
4-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylic acid
CID 118628389
(3S,4R)-3-(5-methoxy-2-pyridinyl)piperidine-1,4-dicarboxylic acid
CID 161394230
1-[4-[(2S)-2-chloro-4-methylpentoxy]carbonylphenyl]-6-undec-10-enoxynaphthalene-2-carboxylic acid
CID 22859169
4-(3-methoxycarbonylphenyl)-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid
CID 22128162

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid (CID 175472070) is (3S)-3-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid is C=CCCCOc1ccc2c(C(=O)OC)ccc([C@H]3CN(C(=O)O)CCC3OCC=C)c2c1.
What is the InChIKey of (3S)-3-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid?
The InChIKey is ZVUUAIMRVJMEJS-MIHMCVIASA-N. The full InChI is InChI=1S/C26H31NO6/c1-4-6-7-15-32-18-8-9-19-21(25(28)31-3)11-10-20(22(19)16-18)23-17-27(26(29)30)13-12-24(23)33-14-5-2/h4-5,8-11,16,23-24H,1-2,6-7,12-15,17H2,3H3,(H,29,30)/t23-,24?/m1/s1.
What are the key properties of (3S)-3-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid?
(3S)-3-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid has a molecular weight of 453.54 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid is sourced from PubChem (CID 175472070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).