1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

C32H36N4O3 — CID 10152643

IUPAC1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12
InChIInChI=1S/C32H36N4O3/c1-32(2,3)23-10-14-30(38-4)29(19-23)35-31(37)34-28-13-12-25(26-7-5-6-8-27(26)28)22-9-11-24(33-20-22)21-36-15-17-39-18-16-36/h5-14,19-20H,15-18,21H2,1-4H3,(H2,34,35,37)
InChIKeyTVJZPCWJLIDBMN-UHFFFAOYSA-N
MW524.67 g/mol
LogP6.68
Rot. Bonds6

About 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 10152643) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
PubChem CID10152643
Molecular FormulaC32H36N4O3
Molecular Weight524.67 g/mol
Exact Mass524.28
IUPAC Name1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12
InChIInChI=1S/C32H36N4O3/c1-32(2,3)23-10-14-30(38-4)29(19-23)35-31(37)34-28-13-12-25(26-7-5-6-8-27(26)28)22-9-11-24(33-20-22)21-36-15-17-39-18-16-36/h5-14,19-20H,15-18,21H2,1-4H3,(H2,34,35,37)
InChIKeyTVJZPCWJLIDBMN-UHFFFAOYSA-N
XLogP6.68
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 10152643) is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The canonical SMILES for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12.
What is the InChIKey of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The InChIKey is TVJZPCWJLIDBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O3/c1-32(2,3)23-10-14-30(38-4)29(19-23)35-31(37)34-28-13-12-25(26-7-5-6-8-27(26)28)22-9-11-24(33-20-22)21-36-15-17-39-18-16-36/h5-14,19-20H,15-18,21H2,1-4H3,(H2,34,35,37).
What are the key properties of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 524.67 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 10152643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).