1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyridinyl)urea

C19H24N4O2 — CID 125136133

IUPAC1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyridinyl)urea
SMILESCc1cc(NC(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1
InChIInChI=1S/C19H24N4O2/c1-14-10-17(6-8-20-14)22-19(25)21-11-18(24)13-23-9-7-15-4-2-3-5-16(15)12-23/h2-6,8,10,18,24H,7,9,11-13H2,1H3,(H2,20,21,22,25)/t18-/m0/s1
InChIKeyBDWYUJHQVUXIFB-SFHVURJKSA-N
MW340.43 g/mol
LogP1.93
Rot. Bonds5

About 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyridinyl)urea

1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyridinyl)urea (PubChem CID 125136133) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyridinyl)urea.

Molecular Properties

Compound Name1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyridinyl)urea
PubChem CID125136133
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyridinyl)urea
SMILESCc1cc(NC(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1
InChIInChI=1S/C19H24N4O2/c1-14-10-17(6-8-20-14)22-19(25)21-11-18(24)13-23-9-7-15-4-2-3-5-16(15)12-23/h2-6,8,10,18,24H,7,9,11-13H2,1H3,(H2,20,21,22,25)/t18-/m0/s1
InChIKeyBDWYUJHQVUXIFB-SFHVURJKSA-N
XLogP1.93
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyridinyl)urea with MolForge

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Related Compounds

1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyridinyl)urea
CID 125136132
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylurea
CID 51084452
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,3-thiazol-2-yl)urea
CID 51080085
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554744
N-butan-2-yl-4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoylamino]benzamide
CID 60569569
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(pyridin-3-ylmethyl)urea
CID 110893301
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea
CID 60586475
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-pyrrol-1-ylethyl)urea
CID 111970004
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114767
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-3-carboxamide;ethane
CID 159426980
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-3-carboxamide;ethane
CID 159426981

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyridinyl)urea?
The IUPAC name of 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyridinyl)urea (CID 125136133) is 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyridinyl)urea.
What is the SMILES notation for 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyridinyl)urea?
The canonical SMILES for 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyridinyl)urea is Cc1cc(NC(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.
What is the InChIKey of 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyridinyl)urea?
The InChIKey is BDWYUJHQVUXIFB-SFHVURJKSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-14-10-17(6-8-20-14)22-19(25)21-11-18(24)13-23-9-7-15-4-2-3-5-16(15)12-23/h2-6,8,10,18,24H,7,9,11-13H2,1H3,(H2,20,21,22,25)/t18-/m0/s1.
What are the key properties of 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyridinyl)urea?
1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyridinyl)urea has a molecular weight of 340.43 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyridinyl)urea is sourced from PubChem (CID 125136133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).