1-(2-hydroxy-2-methyl-1-phenylpropyl)-3-(2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)urea

C19H22N6O2 — CID 137029817

IUPAC1-(2-hydroxy-2-methyl-1-phenylpropyl)-3-(2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)urea
SMILESCC(C)(O)C(NC(=O)Nc1cc2[nH]nc3c2c(n1)CCN3)c1ccccc1
InChIInChI=1S/C19H22N6O2/c1-19(2,27)16(11-6-4-3-5-7-11)23-18(26)22-14-10-13-15-12(21-14)8-9-20-17(15)25-24-13/h3-7,10,16,27H,8-9H2,1-2H3,(H2,20,24,25)(H2,21,22,23,26)
InChIKeyZZCVCRSOWICASP-UHFFFAOYSA-N
MW366.43 g/mol
LogP2.56
Rot. Bonds4

About 1-(2-hydroxy-2-methyl-1-phenylpropyl)-3-(2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)urea

1-(2-hydroxy-2-methyl-1-phenylpropyl)-3-(2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)urea (PubChem CID 137029817) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methyl-1-phenylpropyl)-3-(2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-2-methyl-1-phenylpropyl)-3-(2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)urea
PubChem CID137029817
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name1-(2-hydroxy-2-methyl-1-phenylpropyl)-3-(2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)urea
SMILESCC(C)(O)C(NC(=O)Nc1cc2[nH]nc3c2c(n1)CCN3)c1ccccc1
InChIInChI=1S/C19H22N6O2/c1-19(2,27)16(11-6-4-3-5-7-11)23-18(26)22-14-10-13-15-12(21-14)8-9-20-17(15)25-24-13/h3-7,10,16,27H,8-9H2,1-2H3,(H2,20,24,25)(H2,21,22,23,26)
InChIKeyZZCVCRSOWICASP-UHFFFAOYSA-N
XLogP2.56
TPSA114.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea
CID 118365277
1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-hydroxy-2-methyl-1-phenylpropyl)urea
CID 123207997
1-[(1R)-2,2-dimethyl-1-phenylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118184014
1-(5-acetyl-2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)-3-(1-phenylethyl)urea
CID 123521332
1-[(1S)-1-(4-chlorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118365285
1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea
CID 118365079
1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-(2-methoxyethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118365184
1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]urea
CID 71555389
1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118395362
1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118365338
1-[3-(ethylamino)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
CID 123166578
methyl N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate
CID 118395286

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methyl-1-phenylpropyl)-3-(2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)urea?
The IUPAC name of 1-(2-hydroxy-2-methyl-1-phenylpropyl)-3-(2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)urea (CID 137029817) is 1-(2-hydroxy-2-methyl-1-phenylpropyl)-3-(2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)urea.
What is the SMILES notation for 1-(2-hydroxy-2-methyl-1-phenylpropyl)-3-(2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)urea?
The canonical SMILES for 1-(2-hydroxy-2-methyl-1-phenylpropyl)-3-(2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)urea is CC(C)(O)C(NC(=O)Nc1cc2[nH]nc3c2c(n1)CCN3)c1ccccc1.
What is the InChIKey of 1-(2-hydroxy-2-methyl-1-phenylpropyl)-3-(2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)urea?
The InChIKey is ZZCVCRSOWICASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-19(2,27)16(11-6-4-3-5-7-11)23-18(26)22-14-10-13-15-12(21-14)8-9-20-17(15)25-24-13/h3-7,10,16,27H,8-9H2,1-2H3,(H2,20,24,25)(H2,21,22,23,26).
What are the key properties of 1-(2-hydroxy-2-methyl-1-phenylpropyl)-3-(2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)urea?
1-(2-hydroxy-2-methyl-1-phenylpropyl)-3-(2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)urea has a molecular weight of 366.43 g/mol, XLogP of 2.56, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-methyl-1-phenylpropyl)-3-(2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)urea is sourced from PubChem (CID 137029817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).