1-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexyl]methyl]urea

C27H37N5O3 — CID 127255161

IUPAC1-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexyl]methyl]urea
SMILESCOc1ccc(C(NC(=O)NCC2(Cc3nnc4ccccn34)CCCCC2)C(C)C)cc1OC
InChIInChI=1S/C27H37N5O3/c1-19(2)25(20-11-12-21(34-3)22(16-20)35-4)29-26(33)28-18-27(13-7-5-8-14-27)17-24-31-30-23-10-6-9-15-32(23)24/h6,9-12,15-16,19,25H,5,7-8,13-14,17-18H2,1-4H3,(H2,28,29,33)
InChIKeyHETDEZHSEAXCAF-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.94
Rot. Bonds9

About 1-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexyl]methyl]urea

1-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexyl]methyl]urea (PubChem CID 127255161) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexyl]methyl]urea.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexyl]methyl]urea
PubChem CID127255161
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC Name1-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexyl]methyl]urea
SMILESCOc1ccc(C(NC(=O)NCC2(Cc3nnc4ccccn34)CCCCC2)C(C)C)cc1OC
InChIInChI=1S/C27H37N5O3/c1-19(2)25(20-11-12-21(34-3)22(16-20)35-4)29-26(33)28-18-27(13-7-5-8-14-27)17-24-31-30-23-10-6-9-15-32(23)24/h6,9-12,15-16,19,25H,5,7-8,13-14,17-18H2,1-4H3,(H2,28,29,33)
InChIKeyHETDEZHSEAXCAF-UHFFFAOYSA-N
XLogP4.94
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexyl]methyl]urea?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexyl]methyl]urea (CID 127255161) is 1-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexyl]methyl]urea.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexyl]methyl]urea?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexyl]methyl]urea is COc1ccc(C(NC(=O)NCC2(Cc3nnc4ccccn34)CCCCC2)C(C)C)cc1OC.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexyl]methyl]urea?
The InChIKey is HETDEZHSEAXCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-19(2)25(20-11-12-21(34-3)22(16-20)35-4)29-26(33)28-18-27(13-7-5-8-14-27)17-24-31-30-23-10-6-9-15-32(23)24/h6,9-12,15-16,19,25H,5,7-8,13-14,17-18H2,1-4H3,(H2,28,29,33).
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexyl]methyl]urea?
1-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexyl]methyl]urea has a molecular weight of 479.63 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexyl]methyl]urea is sourced from PubChem (CID 127255161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).