[5,5-dimethyl-8-(3-methyloctan-2-yl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;dihydrochloride

C34H52Cl2N2O4 — CID 21433905

About [5,5-dimethyl-8-(3-methyloctan-2-yl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;dihydrochloride

[5,5-dimethyl-8-(3-methyloctan-2-yl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;dihydrochloride (PubChem CID 21433905) has the molecular formula C34H52Cl2N2O4 and a molecular weight of 623.71 g/mol. Its IUPAC name is [5,5-dimethyl-8-(3-methyloctan-2-yl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;dihydrochloride.

Molecular Properties

• Compound Name: [5,5-dimethyl-8-(3-methyloctan-2-yl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;dihydrochloride
• PubChem CID: 21433905
• Molecular Formula: C34H52Cl2N2O4
• Molecular Weight: 623.71 g/mol
• Exact Mass: 622.33
• IUPAC Name: [5,5-dimethyl-8-(3-methyloctan-2-yl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;dihydrochloride
• SMILES: C#CCN1CCC2=C(C1)c1c(OC(=O)CCCN3CCOCC3)cc(C(C)C(C)CCCCC)cc1OC2(C)C.Cl.Cl
• InChI: InChI=1S/C34H50N2O4.2ClH/c1-7-9-10-12-25(3)26(4)27-22-30(39-32(37)13-11-16-35-18-20-38-21-19-35)33-28-24-36(15-8-2)17-14-29(28)34(5,6)40-31(33)23-27;;/h2,22-23,25-26H,7,9-21,24H2,1,3-6H3;2*1H
• InChIKey: RWVWWHCWIRLKGW-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 51.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.71
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of [5,5-dimethyl-8-(3-methyloctan-2-yl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;dihydrochloride?

The IUPAC name of [5,5-dimethyl-8-(3-methyloctan-2-yl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;dihydrochloride (CID 21433905) is [5,5-dimethyl-8-(3-methyloctan-2-yl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;dihydrochloride.

What is the SMILES notation for [5,5-dimethyl-8-(3-methyloctan-2-yl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;dihydrochloride?

The canonical SMILES for [5,5-dimethyl-8-(3-methyloctan-2-yl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;dihydrochloride is C#CCN1CCC2=C(C1)c1c(OC(=O)CCCN3CCOCC3)cc(C(C)C(C)CCCCC)cc1OC2(C)C.Cl.Cl.

What is the InChIKey of [5,5-dimethyl-8-(3-methyloctan-2-yl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;dihydrochloride?

The InChIKey is RWVWWHCWIRLKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N2O4.2ClH/c1-7-9-10-12-25(3)26(4)27-22-30(39-32(37)13-11-16-35-18-20-38-21-19-35)33-28-24-36(15-8-2)17-14-29(28)34(5,6)40-31(33)23-27;;/h2,22-23,25-26H,7,9-21,24H2,1,3-6H3;2*1H.

What are the key properties of [5,5-dimethyl-8-(3-methyloctan-2-yl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;dihydrochloride?

[5,5-dimethyl-8-(3-methyloctan-2-yl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;dihydrochloride has a molecular weight of 623.71 g/mol, XLogP of 7.13, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5,5-dimethyl-8-(3-methyloctan-2-yl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;dihydrochloride is sourced from PubChem (CID 21433905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).