N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpiperidine-1-carboxamide

C24H31N3O2 — CID 142428301

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpiperidine-1-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)N1CCCC(c2ccccc2)C1
InChIInChI=1S/C24H31N3O2/c28-23(18-26-14-12-20-9-4-5-10-21(20)16-26)15-25-24(29)27-13-6-11-22(17-27)19-7-2-1-3-8-19/h1-5,7-10,22-23,28H,6,11-18H2,(H,25,29)
InChIKeyUNJFWYGMXNSASF-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.99
Rot. Bonds5

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpiperidine-1-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpiperidine-1-carboxamide (PubChem CID 142428301) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpiperidine-1-carboxamide
PubChem CID142428301
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpiperidine-1-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)N1CCCC(c2ccccc2)C1
InChIInChI=1S/C24H31N3O2/c28-23(18-26-14-12-20-9-4-5-10-21(20)16-26)15-25-24(29)27-13-6-11-22(17-27)19-7-2-1-3-8-19/h1-5,7-10,22-23,28H,6,11-18H2,(H,25,29)
InChIKeyUNJFWYGMXNSASF-UHFFFAOYSA-N
XLogP2.99
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-(2-phenylethyl)-1,3-diazinan-2-one
CID 468423
1-(methylamino)-3-(5-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 155516447
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 25119161
2-[[(2R)-2-hydroxypropyl]amino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 25119164
1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396449
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxypropyl]amino]ethanone
CID 59396609
1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylurea
CID 38886168
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenylacetamide
CID 90328755
US11485731, Example 1BU
CID 142428207
N-benzhydryl-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 973438
1,6-Dibenzyl-5-hydroxy-4-(2-phenylethyl)-1,3-diazinan-2-one
CID 76331273
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylurea
CID 38886171

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpiperidine-1-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpiperidine-1-carboxamide (CID 142428301) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpiperidine-1-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpiperidine-1-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpiperidine-1-carboxamide is O=C(NCC(O)CN1CCc2ccccc2C1)N1CCCC(c2ccccc2)C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpiperidine-1-carboxamide?
The InChIKey is UNJFWYGMXNSASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c28-23(18-26-14-12-20-9-4-5-10-21(20)16-26)15-25-24(29)27-13-6-11-22(17-27)19-7-2-1-3-8-19/h1-5,7-10,22-23,28H,6,11-18H2,(H,25,29).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpiperidine-1-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpiperidine-1-carboxamide has a molecular weight of 393.53 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 142428301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).