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

C19H29N3O3 — CID 142428224

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-hydroxy-4-methylpiperidine-1-carboxamide
SMILESCC1(O)CCN(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C19H29N3O3/c1-19(25)7-10-22(11-8-19)18(24)20-12-17(23)14-21-9-6-15-4-2-3-5-16(15)13-21/h2-5,17,23,25H,6-14H2,1H3,(H,20,24)/t17-/m0/s1
InChIKeyGEPRAOKWTGBWSA-KRWDZBQOSA-N
MW347.46 g/mol
LogP0.96
Rot. Bonds4

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

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-hydroxy-4-methylpiperidine-1-carboxamide (PubChem CID 142428224) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-hydroxy-4-methylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-hydroxy-4-methylpiperidine-1-carboxamide
PubChem CID142428224
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-hydroxy-4-methylpiperidine-1-carboxamide
SMILESCC1(O)CCN(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C19H29N3O3/c1-19(25)7-10-22(11-8-19)18(24)20-12-17(23)14-21-9-6-15-4-2-3-5-16(15)13-21/h2-5,17,23,25H,6-14H2,1H3,(H,20,24)/t17-/m0/s1
InChIKeyGEPRAOKWTGBWSA-KRWDZBQOSA-N
XLogP0.96
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-hydroxy-4-methylpiperidine-1-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-hydroxy-4-methylpiperidine-1-carboxamide (CID 142428224) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-hydroxy-4-methylpiperidine-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-hydroxy-4-methylpiperidine-1-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-hydroxy-4-methylpiperidine-1-carboxamide is CC1(O)CCN(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)CC1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-hydroxy-4-methylpiperidine-1-carboxamide?
The InChIKey is GEPRAOKWTGBWSA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-19(25)7-10-22(11-8-19)18(24)20-12-17(23)14-21-9-6-15-4-2-3-5-16(15)13-21/h2-5,17,23,25H,6-14H2,1H3,(H,20,24)/t17-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-hydroxy-4-methylpiperidine-1-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-hydroxy-4-methylpiperidine-1-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-hydroxy-4-methylpiperidine-1-carboxamide is sourced from PubChem (CID 142428224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).