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

C31H41ClN2O3 — CID 44522654

IUPAC2,2-dimethyl-7-pentyl-4-[1-(quinolin-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(Cc2cnc3ccccc3c2)CC1.Cl.O
InChIInChI=1S/C31H38N2O2.ClH.H2O/c1-4-5-6-9-22-17-28(34)30-26(19-31(2,3)35-29(30)18-22)24-12-14-33(15-13-24)21-23-16-25-10-7-8-11-27(25)32-20-23;;/h7-8,10-12,16-18,20,26,34H,4-6,9,13-15,19,21H2,1-3H3;1H;1H2
InChIKeyNIOAQRHKUCKVCS-UHFFFAOYSA-N
MW525.13 g/mol
LogP6.75
Rot. Bonds7

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

2,2-dimethyl-7-pentyl-4-[1-(quinolin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride (PubChem CID 44522654) has the molecular formula C31H41ClN2O3 and a molecular weight of 525.13 g/mol. Its IUPAC name is 2,2-dimethyl-7-pentyl-4-[1-(quinolin-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-(quinolin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride
PubChem CID44522654
Molecular FormulaC31H41ClN2O3
Molecular Weight525.13 g/mol
Exact Mass524.28
IUPAC Name2,2-dimethyl-7-pentyl-4-[1-(quinolin-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(Cc2cnc3ccccc3c2)CC1.Cl.O
InChIInChI=1S/C31H38N2O2.ClH.H2O/c1-4-5-6-9-22-17-28(34)30-26(19-31(2,3)35-29(30)18-22)24-12-14-33(15-13-24)21-23-16-25-10-7-8-11-27(25)32-20-23;;/h7-8,10-12,16-18,20,26,34H,4-6,9,13-15,19,21H2,1-3H3;1H;1H2
InChIKeyNIOAQRHKUCKVCS-UHFFFAOYSA-N
XLogP6.75
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.13
LogP ≤ 56.75
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-(quinolin-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-(quinolin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride (CID 44522654) is 2,2-dimethyl-7-pentyl-4-[1-(quinolin-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-(quinolin-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-(quinolin-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(Cc2cnc3ccccc3c2)CC1.Cl.O.
What is the InChIKey of 2,2-dimethyl-7-pentyl-4-[1-(quinolin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride?
The InChIKey is NIOAQRHKUCKVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O2.ClH.H2O/c1-4-5-6-9-22-17-28(34)30-26(19-31(2,3)35-29(30)18-22)24-12-14-33(15-13-24)21-23-16-25-10-7-8-11-27(25)32-20-23;;/h7-8,10-12,16-18,20,26,34H,4-6,9,13-15,19,21H2,1-3H3;1H;1H2.
What are the key properties of 2,2-dimethyl-7-pentyl-4-[1-(quinolin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride?
2,2-dimethyl-7-pentyl-4-[1-(quinolin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride has a molecular weight of 525.13 g/mol, XLogP of 6.75, 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-(quinolin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride is sourced from PubChem (CID 44522654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).