1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea

C21H33N7O3 — CID 143500386

IUPAC1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea
SMILESO=C(Nc1cn[nH]c1C1=NC2CCC(CN3CCOCC3)C[C@@H]2N1)NC1CCOCC1
InChIInChI=1S/C21H33N7O3/c29-21(23-15-3-7-30-8-4-15)26-18-12-22-27-19(18)20-24-16-2-1-14(11-17(16)25-20)13-28-5-9-31-10-6-28/h12,14-17H,1-11,13H2,(H,22,27)(H,24,25)(H2,23,26,29)/t14?,16?,17-/m0/s1
InChIKeyOUKQXLDYJYLUDK-PREGVCBESA-N
MW431.54 g/mol
LogP0.93
Rot. Bonds5

About 1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea

1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea (PubChem CID 143500386) has the molecular formula C21H33N7O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea
PubChem CID143500386
Molecular FormulaC21H33N7O3
Molecular Weight431.54 g/mol
Exact Mass431.26
IUPAC Name1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea
SMILESO=C(Nc1cn[nH]c1C1=NC2CCC(CN3CCOCC3)C[C@@H]2N1)NC1CCOCC1
InChIInChI=1S/C21H33N7O3/c29-21(23-15-3-7-30-8-4-15)26-18-12-22-27-19(18)20-24-16-2-1-14(11-17(16)25-20)13-28-5-9-31-10-6-28/h12,14-17H,1-11,13H2,(H,22,27)(H,24,25)(H2,23,26,29)/t14?,16?,17-/m0/s1
InChIKeyOUKQXLDYJYLUDK-PREGVCBESA-N
XLogP0.93
TPSA115.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea with MolForge

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Related Compounds

N-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2,3-dihydroindole-1-carboxamide
CID 143600789
butanoic acid;1-cyclopropyl-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
CID 135869575
2-cyclopropyl-N-[5-[6-(morpholin-4-ylmethyl)-3H-indol-2-yl]-1H-pyrazol-4-yl]acetamide
CID 160771814
1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-(oxan-4-yl)urea
CID 71940469
N-cyclopropyl-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide
CID 60503463
1-cyclopropyl-3-[5-(3H-indol-2-yl)-1H-pyrazol-4-yl]urea
CID 155009990
3-(morpholin-4-ylmethyl)cyclopentane-1-carboxylic acid
CID 83821302
1-[3-(ethylamino)-1H-pyrazol-5-yl]-3-(oxan-4-yl)urea
CID 123349045
1-[4-(2-morpholin-4-ylethyl)phenyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea
CID 126793528
1-cyclopropyl-3-[5-(2-morpholin-4-ylethylamino)-2-pyridinyl]urea
CID 113025672
1-(1-morpholin-4-ylpropan-2-yl)-3-(oxan-4-yl)urea
CID 128943207
N-(4-fluorophenyl)-2-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]sulfanylacetamide
CID 55845235

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea?
The IUPAC name of 1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea (CID 143500386) is 1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea.
What is the SMILES notation for 1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea?
The canonical SMILES for 1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea is O=C(Nc1cn[nH]c1C1=NC2CCC(CN3CCOCC3)C[C@@H]2N1)NC1CCOCC1.
What is the InChIKey of 1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea?
The InChIKey is OUKQXLDYJYLUDK-PREGVCBESA-N. The full InChI is InChI=1S/C21H33N7O3/c29-21(23-15-3-7-30-8-4-15)26-18-12-22-27-19(18)20-24-16-2-1-14(11-17(16)25-20)13-28-5-9-31-10-6-28/h12,14-17H,1-11,13H2,(H,22,27)(H,24,25)(H2,23,26,29)/t14?,16?,17-/m0/s1.
What are the key properties of 1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea?
1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea has a molecular weight of 431.54 g/mol, XLogP of 0.93, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(oxan-4-yl)urea is sourced from PubChem (CID 143500386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).