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

C18H27N3O3 — CID 142428370

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-hydroxypiperidine-1-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)N1CCCC(O)C1
InChIInChI=1S/C18H27N3O3/c22-16-6-3-8-21(13-16)18(24)19-10-17(23)12-20-9-7-14-4-1-2-5-15(14)11-20/h1-2,4-5,16-17,22-23H,3,6-13H2,(H,19,24)
InChIKeyOIJBOGRQGQXZSB-UHFFFAOYSA-N
MW333.43 g/mol
LogP0.57
Rot. Bonds4

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-hydroxypiperidine-1-carboxamide (PubChem CID 142428370) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-hydroxypiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-hydroxypiperidine-1-carboxamide
PubChem CID142428370
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-hydroxypiperidine-1-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)N1CCCC(O)C1
InChIInChI=1S/C18H27N3O3/c22-16-6-3-8-21(13-16)18(24)19-10-17(23)12-20-9-7-14-4-1-2-5-15(14)11-20/h1-2,4-5,16-17,22-23H,3,6-13H2,(H,19,24)
InChIKeyOIJBOGRQGQXZSB-UHFFFAOYSA-N
XLogP0.57
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.57
H-Bond Donors ≤ 53
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-hydroxypiperidine-1-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-hydroxypiperidine-1-carboxamide (CID 142428370) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-hydroxypiperidine-1-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-hydroxypiperidine-1-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-hydroxypiperidine-1-carboxamide is O=C(NCC(O)CN1CCc2ccccc2C1)N1CCCC(O)C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-hydroxypiperidine-1-carboxamide?
The InChIKey is OIJBOGRQGQXZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c22-16-6-3-8-21(13-16)18(24)19-10-17(23)12-20-9-7-14-4-1-2-5-15(14)11-20/h1-2,4-5,16-17,22-23H,3,6-13H2,(H,19,24).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-hydroxypiperidine-1-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-hydroxypiperidine-1-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 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-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 142428370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).