1-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;hydrochloride

C18H27ClN6O3 — CID 146117889

IUPAC1-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;hydrochloride
SMILESCN(C)Cc1cn(C[C@H]2C[C@@H](NC(=O)Nc3ccccc3)[C@H](O)[C@@H]2O)nn1.Cl
InChIInChI=1S/C18H26N6O3.ClH/c1-23(2)10-14-11-24(22-21-14)9-12-8-15(17(26)16(12)25)20-18(27)19-13-6-4-3-5-7-13;/h3-7,11-12,15-17,25-26H,8-10H2,1-2H3,(H2,19,20,27);1H/t12-,15-,16-,17+;/m1./s1
InChIKeyMRVOBKKZXCAQEL-IAUVUNHMSA-N
MW410.91 g/mol
LogP0.69
Rot. Bonds6

About 1-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;hydrochloride

1-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;hydrochloride (PubChem CID 146117889) has the molecular formula C18H27ClN6O3 and a molecular weight of 410.91 g/mol. Its IUPAC name is 1-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;hydrochloride.

Molecular Properties

Compound Name1-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;hydrochloride
PubChem CID146117889
Molecular FormulaC18H27ClN6O3
Molecular Weight410.91 g/mol
Exact Mass410.18
IUPAC Name1-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;hydrochloride
SMILESCN(C)Cc1cn(C[C@H]2C[C@@H](NC(=O)Nc3ccccc3)[C@H](O)[C@@H]2O)nn1.Cl
InChIInChI=1S/C18H26N6O3.ClH/c1-23(2)10-14-11-24(22-21-14)9-12-8-15(17(26)16(12)25)20-18(27)19-13-6-4-3-5-7-13;/h3-7,11-12,15-17,25-26H,8-10H2,1-2H3,(H2,19,20,27);1H/t12-,15-,16-,17+;/m1./s1
InChIKeyMRVOBKKZXCAQEL-IAUVUNHMSA-N
XLogP0.69
TPSA115.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;hydrochloride?
The IUPAC name of 1-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;hydrochloride (CID 146117889) is 1-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;hydrochloride.
What is the SMILES notation for 1-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;hydrochloride?
The canonical SMILES for 1-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;hydrochloride is CN(C)Cc1cn(C[C@H]2C[C@@H](NC(=O)Nc3ccccc3)[C@H](O)[C@@H]2O)nn1.Cl.
What is the InChIKey of 1-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;hydrochloride?
The InChIKey is MRVOBKKZXCAQEL-IAUVUNHMSA-N. The full InChI is InChI=1S/C18H26N6O3.ClH/c1-23(2)10-14-11-24(22-21-14)9-12-8-15(17(26)16(12)25)20-18(27)19-13-6-4-3-5-7-13;/h3-7,11-12,15-17,25-26H,8-10H2,1-2H3,(H2,19,20,27);1H/t12-,15-,16-,17+;/m1./s1.
What are the key properties of 1-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;hydrochloride?
1-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;hydrochloride has a molecular weight of 410.91 g/mol, XLogP of 0.69, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;hydrochloride is sourced from PubChem (CID 146117889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).