1-(1-acetylpiperidin-4-yl)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-6-methyl-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea

C27H38N4O4 — CID 167456857

IUPAC1-(1-acetylpiperidin-4-yl)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-6-methyl-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea
SMILESCOC[C@H](C)Oc1cc(C)ncc1NC(=O)N(c1ccccc1C(C)C)C1CCN(C(C)=O)CC1
InChIInChI=1S/C27H38N4O4/c1-18(2)23-9-7-8-10-25(23)31(22-11-13-30(14-12-22)21(5)32)27(33)29-24-16-28-19(3)15-26(24)35-20(4)17-34-6/h7-10,15-16,18,20,22H,11-14,17H2,1-6H3,(H,29,33)/t20-/m0/s1
InChIKeyDYNCGILAYHDDHT-FQEVSTJZSA-N
MW482.63 g/mol
LogP4.98
Rot. Bonds8

About 1-(1-acetylpiperidin-4-yl)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-6-methyl-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea

1-(1-acetylpiperidin-4-yl)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-6-methyl-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea (PubChem CID 167456857) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-6-methyl-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-6-methyl-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea
PubChem CID167456857
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-6-methyl-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea
SMILESCOC[C@H](C)Oc1cc(C)ncc1NC(=O)N(c1ccccc1C(C)C)C1CCN(C(C)=O)CC1
InChIInChI=1S/C27H38N4O4/c1-18(2)23-9-7-8-10-25(23)31(22-11-13-30(14-12-22)21(5)32)27(33)29-24-16-28-19(3)15-26(24)35-20(4)17-34-6/h7-10,15-16,18,20,22H,11-14,17H2,1-6H3,(H,29,33)/t20-/m0/s1
InChIKeyDYNCGILAYHDDHT-FQEVSTJZSA-N
XLogP4.98
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-6-methyl-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-6-methyl-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea (CID 167456857) is 1-(1-acetylpiperidin-4-yl)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-6-methyl-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-6-methyl-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-6-methyl-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea is COC[C@H](C)Oc1cc(C)ncc1NC(=O)N(c1ccccc1C(C)C)C1CCN(C(C)=O)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-6-methyl-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea?
The InChIKey is DYNCGILAYHDDHT-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-18(2)23-9-7-8-10-25(23)31(22-11-13-30(14-12-22)21(5)32)27(33)29-24-16-28-19(3)15-26(24)35-20(4)17-34-6/h7-10,15-16,18,20,22H,11-14,17H2,1-6H3,(H,29,33)/t20-/m0/s1.
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-6-methyl-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea?
1-(1-acetylpiperidin-4-yl)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-6-methyl-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea has a molecular weight of 482.63 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-6-methyl-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea is sourced from PubChem (CID 167456857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).