tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate

C27H29N3O3 — CID 165371294

IUPACtert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(NC(=O)OC(C)(C)C)C4)cc3)cc21
InChIInChI=1S/C27H29N3O3/c1-27(2,3)33-26(31)29-19-14-21(15-19)32-20-8-5-17(6-9-20)18-7-10-22-23-16-28-12-11-24(23)30(4)25(22)13-18/h5-13,16,19,21H,14-15H2,1-4H3,(H,29,31)
InChIKeyMJVQQVVUOJOMDZ-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.83
Rot. Bonds4

About tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate

tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate (PubChem CID 165371294) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate
PubChem CID165371294
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Nametert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(NC(=O)OC(C)(C)C)C4)cc3)cc21
InChIInChI=1S/C27H29N3O3/c1-27(2,3)33-26(31)29-19-14-21(15-19)32-20-8-5-17(6-9-20)18-7-10-22-23-16-28-12-11-24(23)30(4)25(22)13-18/h5-13,16,19,21H,14-15H2,1-4H3,(H,29,31)
InChIKeyMJVQQVVUOJOMDZ-UHFFFAOYSA-N
XLogP5.83
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 134489141
5-methyl-7-phenylpyrido[4,3-b]indole
CID 155583386
tert-butyl 4-[2-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]ethoxy]piperidine-1-carboxylate
CID 134489357
5-methyl-7-[6-[3-(6-methylpyridazin-3-yl)oxycyclobutyl]oxy-3-pyridinyl]pyrido[4,3-b]indole
CID 134493002
tert-butyl 3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidine-1-carboxylate
CID 165370931
tert-butyl 3-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]propoxy]-2-pyridinyl]prop-2-ynoxy]azetidine-1-carboxylate
CID 134489258
tert-butyl N-[3-[4-[2-[4-[(2-bromo-4-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate
CID 167437109
tert-butyl N-[4-[(4-methyl-3-pyridinyl)amino]cyclohexyl]carbamate
CID 103715526
2-(5-methylpyrido[4,3-b]indol-7-yl)cyclopropane-1-carboxylic acid
CID 116986188
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxypyridine-2-carboxylic acid
CID 175849779
tert-butyl N-[3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]carbamate
CID 165144141
ethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxybenzoate
CID 165143858

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate (CID 165371294) is tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(NC(=O)OC(C)(C)C)C4)cc3)cc21.
What is the InChIKey of tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate?
The InChIKey is MJVQQVVUOJOMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-27(2,3)33-26(31)29-19-14-21(15-19)32-20-8-5-17(6-9-20)18-7-10-22-23-16-28-12-11-24(23)30(4)25(22)13-18/h5-13,16,19,21H,14-15H2,1-4H3,(H,29,31).
What are the key properties of tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate?
tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate has a molecular weight of 443.55 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenoxy]cyclobutyl]carbamate is sourced from PubChem (CID 165371294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).