1-(6-tert-butyl-2-methoxycyclohepta-1,6-dien-1-yl)-3-[4-[6-(1,4-oxazepan-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

C34H42N4O3 — CID 142847728

IUPAC1-(6-tert-butyl-2-methoxycyclohepta-1,6-dien-1-yl)-3-[4-[6-(1,4-oxazepan-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESCOC1=C(NC(=O)Nc2ccc(-c3ccc(CN4CCCOCC4)nc3)c3ccccc23)C=C(C(C)(C)C)CCC1
InChIInChI=1S/C34H42N4O3/c1-34(2,3)25-9-7-12-32(40-4)31(21-25)37-33(39)36-30-16-15-27(28-10-5-6-11-29(28)30)24-13-14-26(35-22-24)23-38-17-8-19-41-20-18-38/h5-6,10-11,13-16,21-22H,7-9,12,17-20,23H2,1-4H3,(H2,36,37,39)
InChIKeyDXVFIAKSIIGWDG-UHFFFAOYSA-N
MW554.74 g/mol
LogP7.26
Rot. Bonds6

About 1-(6-tert-butyl-2-methoxycyclohepta-1,6-dien-1-yl)-3-[4-[6-(1,4-oxazepan-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-(6-tert-butyl-2-methoxycyclohepta-1,6-dien-1-yl)-3-[4-[6-(1,4-oxazepan-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 142847728) has the molecular formula C34H42N4O3 and a molecular weight of 554.74 g/mol. Its IUPAC name is 1-(6-tert-butyl-2-methoxycyclohepta-1,6-dien-1-yl)-3-[4-[6-(1,4-oxazepan-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(6-tert-butyl-2-methoxycyclohepta-1,6-dien-1-yl)-3-[4-[6-(1,4-oxazepan-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
PubChem CID142847728
Molecular FormulaC34H42N4O3
Molecular Weight554.74 g/mol
Exact Mass554.33
IUPAC Name1-(6-tert-butyl-2-methoxycyclohepta-1,6-dien-1-yl)-3-[4-[6-(1,4-oxazepan-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESCOC1=C(NC(=O)Nc2ccc(-c3ccc(CN4CCCOCC4)nc3)c3ccccc23)C=C(C(C)(C)C)CCC1
InChIInChI=1S/C34H42N4O3/c1-34(2,3)25-9-7-12-32(40-4)31(21-25)37-33(39)36-30-16-15-27(28-10-5-6-11-29(28)30)24-13-14-26(35-22-24)23-38-17-8-19-41-20-18-38/h5-6,10-11,13-16,21-22H,7-9,12,17-20,23H2,1-4H3,(H2,36,37,39)
InChIKeyDXVFIAKSIIGWDG-UHFFFAOYSA-N
XLogP7.26
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.74
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-tert-butyl-2-methoxycyclohepta-1,6-dien-1-yl)-3-[4-[6-(1,4-oxazepan-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The IUPAC name of 1-(6-tert-butyl-2-methoxycyclohepta-1,6-dien-1-yl)-3-[4-[6-(1,4-oxazepan-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 142847728) is 1-(6-tert-butyl-2-methoxycyclohepta-1,6-dien-1-yl)-3-[4-[6-(1,4-oxazepan-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-(6-tert-butyl-2-methoxycyclohepta-1,6-dien-1-yl)-3-[4-[6-(1,4-oxazepan-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The canonical SMILES for 1-(6-tert-butyl-2-methoxycyclohepta-1,6-dien-1-yl)-3-[4-[6-(1,4-oxazepan-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is COC1=C(NC(=O)Nc2ccc(-c3ccc(CN4CCCOCC4)nc3)c3ccccc23)C=C(C(C)(C)C)CCC1.
What is the InChIKey of 1-(6-tert-butyl-2-methoxycyclohepta-1,6-dien-1-yl)-3-[4-[6-(1,4-oxazepan-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The InChIKey is DXVFIAKSIIGWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O3/c1-34(2,3)25-9-7-12-32(40-4)31(21-25)37-33(39)36-30-16-15-27(28-10-5-6-11-29(28)30)24-13-14-26(35-22-24)23-38-17-8-19-41-20-18-38/h5-6,10-11,13-16,21-22H,7-9,12,17-20,23H2,1-4H3,(H2,36,37,39).
What are the key properties of 1-(6-tert-butyl-2-methoxycyclohepta-1,6-dien-1-yl)-3-[4-[6-(1,4-oxazepan-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
1-(6-tert-butyl-2-methoxycyclohepta-1,6-dien-1-yl)-3-[4-[6-(1,4-oxazepan-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 554.74 g/mol, XLogP of 7.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-tert-butyl-2-methoxycyclohepta-1,6-dien-1-yl)-3-[4-[6-(1,4-oxazepan-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 142847728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).