N-[1-[4-(3-hydroxyphenyl)-4-methylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride

C27H39Cl2N3O2 — CID 118239172

IUPACN-[1-[4-(3-hydroxyphenyl)-4-methylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
SMILESCC(C)C(CN1CCC(C)(c2cccc(O)c2)CC1)NC(=O)C1Cc2ccccc2CN1.Cl.Cl
InChIInChI=1S/C27H37N3O2.2ClH/c1-19(2)25(29-26(32)24-15-20-7-4-5-8-21(20)17-28-24)18-30-13-11-27(3,12-14-30)22-9-6-10-23(31)16-22;;/h4-10,16,19,24-25,28,31H,11-15,17-18H2,1-3H3,(H,29,32);2*1H
InChIKeyITYBAYWOFQVGKM-UHFFFAOYSA-N
MW508.53 g/mol
LogP4.44
Rot. Bonds6

About N-[1-[4-(3-hydroxyphenyl)-4-methylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride

N-[1-[4-(3-hydroxyphenyl)-4-methylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride (PubChem CID 118239172) has the molecular formula C27H39Cl2N3O2 and a molecular weight of 508.53 g/mol. Its IUPAC name is N-[1-[4-(3-hydroxyphenyl)-4-methylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-[4-(3-hydroxyphenyl)-4-methylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
PubChem CID118239172
Molecular FormulaC27H39Cl2N3O2
Molecular Weight508.53 g/mol
Exact Mass507.24
IUPAC NameN-[1-[4-(3-hydroxyphenyl)-4-methylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
SMILESCC(C)C(CN1CCC(C)(c2cccc(O)c2)CC1)NC(=O)C1Cc2ccccc2CN1.Cl.Cl
InChIInChI=1S/C27H37N3O2.2ClH/c1-19(2)25(29-26(32)24-15-20-7-4-5-8-21(20)17-28-24)18-30-13-11-27(3,12-14-30)22-9-6-10-23(31)16-22;;/h4-10,16,19,24-25,28,31H,11-15,17-18H2,1-3H3,(H,29,32);2*1H
InChIKeyITYBAYWOFQVGKM-UHFFFAOYSA-N
XLogP4.44
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-hydroxyphenyl)-4-methylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride?
The IUPAC name of N-[1-[4-(3-hydroxyphenyl)-4-methylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride (CID 118239172) is N-[1-[4-(3-hydroxyphenyl)-4-methylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-[1-[4-(3-hydroxyphenyl)-4-methylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride?
The canonical SMILES for N-[1-[4-(3-hydroxyphenyl)-4-methylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride is CC(C)C(CN1CCC(C)(c2cccc(O)c2)CC1)NC(=O)C1Cc2ccccc2CN1.Cl.Cl.
What is the InChIKey of N-[1-[4-(3-hydroxyphenyl)-4-methylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride?
The InChIKey is ITYBAYWOFQVGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2.2ClH/c1-19(2)25(29-26(32)24-15-20-7-4-5-8-21(20)17-28-24)18-30-13-11-27(3,12-14-30)22-9-6-10-23(31)16-22;;/h4-10,16,19,24-25,28,31H,11-15,17-18H2,1-3H3,(H,29,32);2*1H.
What are the key properties of N-[1-[4-(3-hydroxyphenyl)-4-methylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride?
N-[1-[4-(3-hydroxyphenyl)-4-methylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride has a molecular weight of 508.53 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-hydroxyphenyl)-4-methylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride is sourced from PubChem (CID 118239172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).