[5,5-dimethyl-8-(3-methyloctyl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-(2-methylpiperidin-1-yl)butanoate

C36H54N2O3 — CID 88822071

IUPAC[5,5-dimethyl-8-(3-methyloctyl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-(2-methylpiperidin-1-yl)butanoate
SMILESC#CCN1CCC2=C(C1)c1c(OC(=O)CCCN3CCCCC3C)cc(CCC(C)CCCCC)cc1OC2(C)C
InChIInChI=1S/C36H54N2O3/c1-7-9-10-14-27(3)17-18-29-24-32(40-34(39)16-13-22-38-21-12-11-15-28(38)4)35-30-26-37(20-8-2)23-19-31(30)36(5,6)41-33(35)25-29/h2,24-25,27-28H,7,9-23,26H2,1,3-6H3
InChIKeyNFXUROHETWRKDU-UHFFFAOYSA-N
MW562.84 g/mol
LogP7.66
Rot. Bonds13

About [5,5-dimethyl-8-(3-methyloctyl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-(2-methylpiperidin-1-yl)butanoate

[5,5-dimethyl-8-(3-methyloctyl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-(2-methylpiperidin-1-yl)butanoate (PubChem CID 88822071) has the molecular formula C36H54N2O3 and a molecular weight of 562.84 g/mol. Its IUPAC name is [5,5-dimethyl-8-(3-methyloctyl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-(2-methylpiperidin-1-yl)butanoate.

Molecular Properties

Compound Name[5,5-dimethyl-8-(3-methyloctyl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-(2-methylpiperidin-1-yl)butanoate
PubChem CID88822071
Molecular FormulaC36H54N2O3
Molecular Weight562.84 g/mol
Exact Mass562.41
IUPAC Name[5,5-dimethyl-8-(3-methyloctyl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-(2-methylpiperidin-1-yl)butanoate
SMILESC#CCN1CCC2=C(C1)c1c(OC(=O)CCCN3CCCCC3C)cc(CCC(C)CCCCC)cc1OC2(C)C
InChIInChI=1S/C36H54N2O3/c1-7-9-10-14-27(3)17-18-29-24-32(40-34(39)16-13-22-38-21-12-11-15-28(38)4)35-30-26-37(20-8-2)23-19-31(30)36(5,6)41-33(35)25-29/h2,24-25,27-28H,7,9-23,26H2,1,3-6H3
InChIKeyNFXUROHETWRKDU-UHFFFAOYSA-N
XLogP7.66
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.84
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5,5-dimethyl-8-(3-methyloctyl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-(2-methylpiperidin-1-yl)butanoate?
The IUPAC name of [5,5-dimethyl-8-(3-methyloctyl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-(2-methylpiperidin-1-yl)butanoate (CID 88822071) is [5,5-dimethyl-8-(3-methyloctyl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-(2-methylpiperidin-1-yl)butanoate.
What is the SMILES notation for [5,5-dimethyl-8-(3-methyloctyl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-(2-methylpiperidin-1-yl)butanoate?
The canonical SMILES for [5,5-dimethyl-8-(3-methyloctyl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-(2-methylpiperidin-1-yl)butanoate is C#CCN1CCC2=C(C1)c1c(OC(=O)CCCN3CCCCC3C)cc(CCC(C)CCCCC)cc1OC2(C)C.
What is the InChIKey of [5,5-dimethyl-8-(3-methyloctyl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-(2-methylpiperidin-1-yl)butanoate?
The InChIKey is NFXUROHETWRKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2O3/c1-7-9-10-14-27(3)17-18-29-24-32(40-34(39)16-13-22-38-21-12-11-15-28(38)4)35-30-26-37(20-8-2)23-19-31(30)36(5,6)41-33(35)25-29/h2,24-25,27-28H,7,9-23,26H2,1,3-6H3.
What are the key properties of [5,5-dimethyl-8-(3-methyloctyl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-(2-methylpiperidin-1-yl)butanoate?
[5,5-dimethyl-8-(3-methyloctyl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-(2-methylpiperidin-1-yl)butanoate has a molecular weight of 562.84 g/mol, XLogP of 7.66, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-dimethyl-8-(3-methyloctyl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-(2-methylpiperidin-1-yl)butanoate is sourced from PubChem (CID 88822071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).