[2,5,5-trimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;hydrochloride

C32H51ClN2O4 — CID 21499410

IUPAC[2,5,5-trimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;hydrochloride
SMILESCCCCCC(C)C(C)c1cc(OC(=O)CCCN2CCOCC2)c2c(c1)OC(C)(C)C1=C2CN(C)CC1.Cl
InChIInChI=1S/C32H50N2O4.ClH/c1-7-8-9-11-23(2)24(3)25-20-28(37-30(35)12-10-14-34-16-18-36-19-17-34)31-26-22-33(6)15-13-27(26)32(4,5)38-29(31)21-25;/h20-21,23-24H,7-19,22H2,1-6H3;1H
InChIKeyROOJANPNQKNTGK-UHFFFAOYSA-N
MW563.22 g/mol
LogP6.71
Rot. Bonds11

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

[2,5,5-trimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;hydrochloride (PubChem CID 21499410) has the molecular formula C32H51ClN2O4 and a molecular weight of 563.22 g/mol. Its IUPAC name is [2,5,5-trimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;hydrochloride.

Molecular Properties

Compound Name[2,5,5-trimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;hydrochloride
PubChem CID21499410
Molecular FormulaC32H51ClN2O4
Molecular Weight563.22 g/mol
Exact Mass562.35
IUPAC Name[2,5,5-trimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;hydrochloride
SMILESCCCCCC(C)C(C)c1cc(OC(=O)CCCN2CCOCC2)c2c(c1)OC(C)(C)C1=C2CN(C)CC1.Cl
InChIInChI=1S/C32H50N2O4.ClH/c1-7-8-9-11-23(2)24(3)25-20-28(37-30(35)12-10-14-34-16-18-36-19-17-34)31-26-22-33(6)15-13-27(26)32(4,5)38-29(31)21-25;/h20-21,23-24H,7-19,22H2,1-6H3;1H
InChIKeyROOJANPNQKNTGK-UHFFFAOYSA-N
XLogP6.71
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.22
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,5,5-trimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;hydrochloride?
The IUPAC name of [2,5,5-trimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;hydrochloride (CID 21499410) is [2,5,5-trimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;hydrochloride.
What is the SMILES notation for [2,5,5-trimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;hydrochloride?
The canonical SMILES for [2,5,5-trimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;hydrochloride is CCCCCC(C)C(C)c1cc(OC(=O)CCCN2CCOCC2)c2c(c1)OC(C)(C)C1=C2CN(C)CC1.Cl.
What is the InChIKey of [2,5,5-trimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;hydrochloride?
The InChIKey is ROOJANPNQKNTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N2O4.ClH/c1-7-8-9-11-23(2)24(3)25-20-28(37-30(35)12-10-14-34-16-18-36-19-17-34)31-26-22-33(6)15-13-27(26)32(4,5)38-29(31)21-25;/h20-21,23-24H,7-19,22H2,1-6H3;1H.
What are the key properties of [2,5,5-trimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;hydrochloride?
[2,5,5-trimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;hydrochloride has a molecular weight of 563.22 g/mol, XLogP of 6.71, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5,5-trimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;hydrochloride is sourced from PubChem (CID 21499410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).