2,2-dimethyl-7-pentyl-4-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride

C27H39ClN2O3 — CID 44522652

IUPAC2,2-dimethyl-7-pentyl-4-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride
SMILESCCCCCc1cc(O)c2c(c1)OC(C)(C)CC2C1=CCN(Cc2cccnc2)CC1.Cl.O
InChIInChI=1S/C27H36N2O2.ClH.H2O/c1-4-5-6-8-20-15-24(30)26-23(17-27(2,3)31-25(26)16-20)22-10-13-29(14-11-22)19-21-9-7-12-28-18-21;;/h7,9-10,12,15-16,18,23,30H,4-6,8,11,13-14,17,19H2,1-3H3;1H;1H2
InChIKeyRIEWHSOFVBEHTN-UHFFFAOYSA-N
MW475.07 g/mol
LogP5.59
Rot. Bonds7

About 2,2-dimethyl-7-pentyl-4-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride

2,2-dimethyl-7-pentyl-4-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride (PubChem CID 44522652) has the molecular formula C27H39ClN2O3 and a molecular weight of 475.07 g/mol. Its IUPAC name is 2,2-dimethyl-7-pentyl-4-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride.

Molecular Properties

Compound Name2,2-dimethyl-7-pentyl-4-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride
PubChem CID44522652
Molecular FormulaC27H39ClN2O3
Molecular Weight475.07 g/mol
Exact Mass474.26
IUPAC Name2,2-dimethyl-7-pentyl-4-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride
SMILESCCCCCc1cc(O)c2c(c1)OC(C)(C)CC2C1=CCN(Cc2cccnc2)CC1.Cl.O
InChIInChI=1S/C27H36N2O2.ClH.H2O/c1-4-5-6-8-20-15-24(30)26-23(17-27(2,3)31-25(26)16-20)22-10-13-29(14-11-22)19-21-9-7-12-28-18-21;;/h7,9-10,12,15-16,18,23,30H,4-6,8,11,13-14,17,19H2,1-3H3;1H;1H2
InChIKeyRIEWHSOFVBEHTN-UHFFFAOYSA-N
XLogP5.59
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.07
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-pentyl-4-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride?
The IUPAC name of 2,2-dimethyl-7-pentyl-4-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride (CID 44522652) is 2,2-dimethyl-7-pentyl-4-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride.
What is the SMILES notation for 2,2-dimethyl-7-pentyl-4-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride?
The canonical SMILES for 2,2-dimethyl-7-pentyl-4-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride is CCCCCc1cc(O)c2c(c1)OC(C)(C)CC2C1=CCN(Cc2cccnc2)CC1.Cl.O.
What is the InChIKey of 2,2-dimethyl-7-pentyl-4-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride?
The InChIKey is RIEWHSOFVBEHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2.ClH.H2O/c1-4-5-6-8-20-15-24(30)26-23(17-27(2,3)31-25(26)16-20)22-10-13-29(14-11-22)19-21-9-7-12-28-18-21;;/h7,9-10,12,15-16,18,23,30H,4-6,8,11,13-14,17,19H2,1-3H3;1H;1H2.
What are the key properties of 2,2-dimethyl-7-pentyl-4-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride?
2,2-dimethyl-7-pentyl-4-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride has a molecular weight of 475.07 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-pentyl-4-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride is sourced from PubChem (CID 44522652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).