1-[2-(hydroxymethyl)-4-phenylcyclohexyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

C34H38N4O3 — CID 22217763

IUPAC1-[2-(hydroxymethyl)-4-phenylcyclohexyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESO=C(Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12)NC1CCC(c2ccccc2)CC1CO
InChIInChI=1S/C34H38N4O3/c39-23-27-20-25(24-6-2-1-3-7-24)11-14-32(27)36-34(40)37-33-15-13-29(30-8-4-5-9-31(30)33)26-10-12-28(35-21-26)22-38-16-18-41-19-17-38/h1-10,12-13,15,21,25,27,32,39H,11,14,16-20,22-23H2,(H2,36,37,40)
InChIKeyMHRIZTNZAKDVOM-UHFFFAOYSA-N
MW550.70 g/mol
LogP5.80
Rot. Bonds7

About 1-[2-(hydroxymethyl)-4-phenylcyclohexyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-[2-(hydroxymethyl)-4-phenylcyclohexyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 22217763) has the molecular formula C34H38N4O3 and a molecular weight of 550.70 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-4-phenylcyclohexyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-4-phenylcyclohexyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
PubChem CID22217763
Molecular FormulaC34H38N4O3
Molecular Weight550.70 g/mol
Exact Mass550.29
IUPAC Name1-[2-(hydroxymethyl)-4-phenylcyclohexyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESO=C(Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12)NC1CCC(c2ccccc2)CC1CO
InChIInChI=1S/C34H38N4O3/c39-23-27-20-25(24-6-2-1-3-7-24)11-14-32(27)36-34(40)37-33-15-13-29(30-8-4-5-9-31(30)33)26-10-12-28(35-21-26)22-38-16-18-41-19-17-38/h1-10,12-13,15,21,25,27,32,39H,11,14,16-20,22-23H2,(H2,36,37,40)
InChIKeyMHRIZTNZAKDVOM-UHFFFAOYSA-N
XLogP5.80
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-4-phenylcyclohexyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The IUPAC name of 1-[2-(hydroxymethyl)-4-phenylcyclohexyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 22217763) is 1-[2-(hydroxymethyl)-4-phenylcyclohexyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[2-(hydroxymethyl)-4-phenylcyclohexyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The canonical SMILES for 1-[2-(hydroxymethyl)-4-phenylcyclohexyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is O=C(Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12)NC1CCC(c2ccccc2)CC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)-4-phenylcyclohexyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The InChIKey is MHRIZTNZAKDVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O3/c39-23-27-20-25(24-6-2-1-3-7-24)11-14-32(27)36-34(40)37-33-15-13-29(30-8-4-5-9-31(30)33)26-10-12-28(35-21-26)22-38-16-18-41-19-17-38/h1-10,12-13,15,21,25,27,32,39H,11,14,16-20,22-23H2,(H2,36,37,40).
What are the key properties of 1-[2-(hydroxymethyl)-4-phenylcyclohexyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
1-[2-(hydroxymethyl)-4-phenylcyclohexyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 550.70 g/mol, XLogP of 5.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-4-phenylcyclohexyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 22217763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).