(4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarbonyl chloride

C29H41Cl2NO3 — CID 134158962

IUPAC(4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarbonyl chloride
SMILESCC(C)C1=CC23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)N4CCCCC4)[C@H]2C[C@@H]1[C@H](C(=O)Cl)[C@@H]3C(=O)Cl
InChIInChI=1S/C29H41Cl2NO3/c1-17(2)19-16-29-12-9-20-27(3,21(29)15-18(19)22(24(30)33)23(29)25(31)34)10-8-11-28(20,4)26(35)32-13-6-5-7-14-32/h16-18,20-23H,5-15H2,1-4H3/t18-,20+,21+,22-,23+,27-,28+,29?/m0/s1
InChIKeyAOLCIESJROQWKI-WQAYBPIGSA-N
MW522.56 g/mol
LogP6.59
Rot. Bonds4

About (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarbonyl chloride

(4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarbonyl chloride (PubChem CID 134158962) has the molecular formula C29H41Cl2NO3 and a molecular weight of 522.56 g/mol. Its IUPAC name is (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarbonyl chloride.

Molecular Properties

Compound Name(4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarbonyl chloride
PubChem CID134158962
Molecular FormulaC29H41Cl2NO3
Molecular Weight522.56 g/mol
Exact Mass521.25
IUPAC Name(4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarbonyl chloride
SMILESCC(C)C1=CC23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)N4CCCCC4)[C@H]2C[C@@H]1[C@H](C(=O)Cl)[C@@H]3C(=O)Cl
InChIInChI=1S/C29H41Cl2NO3/c1-17(2)19-16-29-12-9-20-27(3,21(29)15-18(19)22(24(30)33)23(29)25(31)34)10-8-11-28(20,4)26(35)32-13-6-5-7-14-32/h16-18,20-23H,5-15H2,1-4H3/t18-,20+,21+,22-,23+,27-,28+,29?/m0/s1
InChIKeyAOLCIESJROQWKI-WQAYBPIGSA-N
XLogP6.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarbonyl chloride with MolForge

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Related Compounds

diethyl (4R,5R,9R,10R,12R,13S,14R)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate
CID 134158549
(1S,5R,9R,10S,13S,14S)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylic acid
CID 23307899
(1S,4R,5S,9R,10R,12R,13R,18R)-5,9-dimethyl-5-(morpholine-4-carbonyl)-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-14,17-dione
CID 172676735
(1S,4R,5R,9R,10R,12R,13R,14R)-13-ethoxycarbonyl-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,14-dicarboxylic acid
CID 139076936
(1R,4R,5R,9R,10S,12R,15S,16S)-15,16-dicyano-5,9-dimethyl-13-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-13-ene-5-carboxylic acid
CID 98572575
(1S,4R,5R,9R,10S,12S,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-15,19-diene-5-carboxylic acid
CID 98657022
(1S,4S,5R,9R,10S,12R,13R,17S)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 98121905
(1S,4S,5R,9R,10S,12S,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 98657299
(1S,4S,5R,9R,10S,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 95370869
methyl (1S,4S,5R,9R,10S,12S,13R,18S)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-15,19-diene-5-carboxylate
CID 100882342
5,9-dimethyl-15-(2-methylpropyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 5322210
(1R,4R,5S,9S,10S,12R,13S,17S)-15-(4-carboxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 99735046

Frequently Asked Questions

What is the IUPAC name of (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarbonyl chloride?
The IUPAC name of (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarbonyl chloride (CID 134158962) is (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarbonyl chloride.
What is the SMILES notation for (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarbonyl chloride?
The canonical SMILES for (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarbonyl chloride is CC(C)C1=CC23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)N4CCCCC4)[C@H]2C[C@@H]1[C@H](C(=O)Cl)[C@@H]3C(=O)Cl.
What is the InChIKey of (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarbonyl chloride?
The InChIKey is AOLCIESJROQWKI-WQAYBPIGSA-N. The full InChI is InChI=1S/C29H41Cl2NO3/c1-17(2)19-16-29-12-9-20-27(3,21(29)15-18(19)22(24(30)33)23(29)25(31)34)10-8-11-28(20,4)26(35)32-13-6-5-7-14-32/h16-18,20-23H,5-15H2,1-4H3/t18-,20+,21+,22-,23+,27-,28+,29?/m0/s1.
What are the key properties of (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarbonyl chloride?
(4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarbonyl chloride has a molecular weight of 522.56 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarbonyl chloride is sourced from PubChem (CID 134158962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).