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

C24H31N3O3 — CID 142428329

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenoxypiperidine-1-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)N1CCCC(Oc2ccccc2)C1
InChIInChI=1S/C24H31N3O3/c28-21(17-26-14-12-19-7-4-5-8-20(19)16-26)15-25-24(29)27-13-6-11-23(18-27)30-22-9-2-1-3-10-22/h1-5,7-10,21,23,28H,6,11-18H2,(H,25,29)
InChIKeyRDRISNFIIIRDFQ-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.66
Rot. Bonds6

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenoxypiperidine-1-carboxamide (PubChem CID 142428329) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenoxypiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenoxypiperidine-1-carboxamide
PubChem CID142428329
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenoxypiperidine-1-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)N1CCCC(Oc2ccccc2)C1
InChIInChI=1S/C24H31N3O3/c28-21(17-26-14-12-19-7-4-5-8-20(19)16-26)15-25-24(29)27-13-6-11-23(18-27)30-22-9-2-1-3-10-22/h1-5,7-10,21,23,28H,6,11-18H2,(H,25,29)
InChIKeyRDRISNFIIIRDFQ-UHFFFAOYSA-N
XLogP2.66
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenoxypiperidine-1-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenoxypiperidine-1-carboxamide (CID 142428329) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenoxypiperidine-1-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenoxypiperidine-1-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenoxypiperidine-1-carboxamide is O=C(NCC(O)CN1CCc2ccccc2C1)N1CCCC(Oc2ccccc2)C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenoxypiperidine-1-carboxamide?
The InChIKey is RDRISNFIIIRDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c28-21(17-26-14-12-19-7-4-5-8-20(19)16-26)15-25-24(29)27-13-6-11-23(18-27)30-22-9-2-1-3-10-22/h1-5,7-10,21,23,28H,6,11-18H2,(H,25,29).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenoxypiperidine-1-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenoxypiperidine-1-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenoxypiperidine-1-carboxamide is sourced from PubChem (CID 142428329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).