1-cyclopropyl-3-[(3S)-1-[3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)oxyphenyl]piperidin-3-yl]-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]urea

C33H42N6O4 — CID 172520159

IUPAC1-cyclopropyl-3-[(3S)-1-[3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)oxyphenyl]piperidin-3-yl]-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]urea
SMILESCC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCOCC1
InChIInChI=1S/C33H42N6O4/c1-33(2,31(40)37-15-17-42-18-16-37)43-30-7-3-6-29(19-30)38-14-4-5-27(23-38)36-32(41)39(28-12-13-28)22-24-8-10-25(11-9-24)26-20-34-35-21-26/h3,6-11,19-21,27-28H,4-5,12-18,22-23H2,1-2H3,(H,34,35)(H,36,41)/t27-/m0/s1
InChIKeyINZZQBRQZLCJQA-MHZLTWQESA-N
MW586.74 g/mol
LogP4.44
Rot. Bonds9

About 1-cyclopropyl-3-[(3S)-1-[3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)oxyphenyl]piperidin-3-yl]-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]urea

1-cyclopropyl-3-[(3S)-1-[3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)oxyphenyl]piperidin-3-yl]-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]urea (PubChem CID 172520159) has the molecular formula C33H42N6O4 and a molecular weight of 586.74 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(3S)-1-[3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)oxyphenyl]piperidin-3-yl]-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(3S)-1-[3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)oxyphenyl]piperidin-3-yl]-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]urea
PubChem CID172520159
Molecular FormulaC33H42N6O4
Molecular Weight586.74 g/mol
Exact Mass586.33
IUPAC Name1-cyclopropyl-3-[(3S)-1-[3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)oxyphenyl]piperidin-3-yl]-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]urea
SMILESCC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCOCC1
InChIInChI=1S/C33H42N6O4/c1-33(2,31(40)37-15-17-42-18-16-37)43-30-7-3-6-29(19-30)38-14-4-5-27(23-38)36-32(41)39(28-12-13-28)22-24-8-10-25(11-9-24)26-20-34-35-21-26/h3,6-11,19-21,27-28H,4-5,12-18,22-23H2,1-2H3,(H,34,35)(H,36,41)/t27-/m0/s1
InChIKeyINZZQBRQZLCJQA-MHZLTWQESA-N
XLogP4.44
TPSA103.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.74
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-cyclopropyl-3-[(3S)-1-[3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)oxyphenyl]piperidin-3-yl]-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(3S)-1-[3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)oxyphenyl]piperidin-3-yl]-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]urea?
The IUPAC name of 1-cyclopropyl-3-[(3S)-1-[3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)oxyphenyl]piperidin-3-yl]-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]urea (CID 172520159) is 1-cyclopropyl-3-[(3S)-1-[3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)oxyphenyl]piperidin-3-yl]-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[(3S)-1-[3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)oxyphenyl]piperidin-3-yl]-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[(3S)-1-[3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)oxyphenyl]piperidin-3-yl]-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]urea is CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCOCC1.
What is the InChIKey of 1-cyclopropyl-3-[(3S)-1-[3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)oxyphenyl]piperidin-3-yl]-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]urea?
The InChIKey is INZZQBRQZLCJQA-MHZLTWQESA-N. The full InChI is InChI=1S/C33H42N6O4/c1-33(2,31(40)37-15-17-42-18-16-37)43-30-7-3-6-29(19-30)38-14-4-5-27(23-38)36-32(41)39(28-12-13-28)22-24-8-10-25(11-9-24)26-20-34-35-21-26/h3,6-11,19-21,27-28H,4-5,12-18,22-23H2,1-2H3,(H,34,35)(H,36,41)/t27-/m0/s1.
What are the key properties of 1-cyclopropyl-3-[(3S)-1-[3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)oxyphenyl]piperidin-3-yl]-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]urea?
1-cyclopropyl-3-[(3S)-1-[3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)oxyphenyl]piperidin-3-yl]-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]urea has a molecular weight of 586.74 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(3S)-1-[3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)oxyphenyl]piperidin-3-yl]-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]urea is sourced from PubChem (CID 172520159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).