methyl N-[[1-[2-(2-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]azepan-3-yl]methyl]carbamate

C25H30N4O3 — CID 143198543

IUPACmethyl N-[[1-[2-(2-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]azepan-3-yl]methyl]carbamate
SMILESCOC(=O)NCC1CCCCN(c2nc(-c3ccccc3O)nc3c2=CCC=C(C)C=3)C1
InChIInChI=1S/C25H30N4O3/c1-17-8-7-11-19-21(14-17)27-23(20-10-3-4-12-22(20)30)28-24(19)29-13-6-5-9-18(16-29)15-26-25(31)32-2/h3-4,8,10-12,14,18,30H,5-7,9,13,15-16H2,1-2H3,(H,26,31)
InChIKeyUHKQSJWXZXRJTP-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.72
Rot. Bonds4

About methyl N-[[1-[2-(2-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]azepan-3-yl]methyl]carbamate

methyl N-[[1-[2-(2-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]azepan-3-yl]methyl]carbamate (PubChem CID 143198543) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is methyl N-[[1-[2-(2-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]azepan-3-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[1-[2-(2-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]azepan-3-yl]methyl]carbamate
PubChem CID143198543
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Namemethyl N-[[1-[2-(2-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]azepan-3-yl]methyl]carbamate
SMILESCOC(=O)NCC1CCCCN(c2nc(-c3ccccc3O)nc3c2=CCC=C(C)C=3)C1
InChIInChI=1S/C25H30N4O3/c1-17-8-7-11-19-21(14-17)27-23(20-10-3-4-12-22(20)30)28-24(19)29-13-6-5-9-18(16-29)15-26-25(31)32-2/h3-4,8,10-12,14,18,30H,5-7,9,13,15-16H2,1-2H3,(H,26,31)
InChIKeyUHKQSJWXZXRJTP-UHFFFAOYSA-N
XLogP2.72
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[[1-[2-(2-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]azepan-3-yl]methyl]carbamate with MolForge

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Related Compounds

oxolan-3-yl N-[[1-[2-(2-fluoro-6-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]piperidin-3-yl]methyl]carbamate
CID 143198571
2-[4-[(3S)-3-(aminomethyl)piperidin-1-yl]-7-methylquinazolin-2-yl]phenol;tert-butyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate
CID 158402880
bis([(3R)-oxolan-3-yl] N-[[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride
CID 159956907
molecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 158588972
molecular hydrogen;propyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 160934075
molecular hydrogen;propan-2-yl N-[[(3S)-1-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate
CID 157251616
N-[[(3S)-1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]methyl]benzamide
CID 99855098
methyl 2-[(3S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetate
CID 136699242
2-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;[(3R)-oxolan-3-yl] N-[[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 159786759
tert-butyl N-[[(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-yl]methyl]carbamate
CID 97174422
bis(ethyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride
CID 159659736
1-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 140544630

Frequently Asked Questions

What is the IUPAC name of methyl N-[[1-[2-(2-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]azepan-3-yl]methyl]carbamate?
The IUPAC name of methyl N-[[1-[2-(2-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]azepan-3-yl]methyl]carbamate (CID 143198543) is methyl N-[[1-[2-(2-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]azepan-3-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[1-[2-(2-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]azepan-3-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[1-[2-(2-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]azepan-3-yl]methyl]carbamate is COC(=O)NCC1CCCCN(c2nc(-c3ccccc3O)nc3c2=CCC=C(C)C=3)C1.
What is the InChIKey of methyl N-[[1-[2-(2-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]azepan-3-yl]methyl]carbamate?
The InChIKey is UHKQSJWXZXRJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-17-8-7-11-19-21(14-17)27-23(20-10-3-4-12-22(20)30)28-24(19)29-13-6-5-9-18(16-29)15-26-25(31)32-2/h3-4,8,10-12,14,18,30H,5-7,9,13,15-16H2,1-2H3,(H,26,31).
What are the key properties of methyl N-[[1-[2-(2-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]azepan-3-yl]methyl]carbamate?
methyl N-[[1-[2-(2-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]azepan-3-yl]methyl]carbamate has a molecular weight of 434.54 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[1-[2-(2-hydroxyphenyl)-8-methyl-6H-cyclohepta[d]pyrimidin-4-yl]azepan-3-yl]methyl]carbamate is sourced from PubChem (CID 143198543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).