tert-butyl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate

C26H38N4O3 — CID 46206314

IUPACtert-butyl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate
SMILESCOc1ccc2cccnc2c1N1CCCN(CC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C26H38N4O3/c1-26(2,3)33-25(31)30-15-10-20(11-16-30)19-28-13-6-14-29(18-17-28)24-22(32-4)9-8-21-7-5-12-27-23(21)24/h5,7-9,12,20H,6,10-11,13-19H2,1-4H3
InChIKeyOMNIDOBKKPMLGZ-UHFFFAOYSA-N
MW454.62 g/mol
LogP4.40
Rot. Bonds4

About tert-butyl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 46206314) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is tert-butyl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate
PubChem CID46206314
Molecular FormulaC26H38N4O3
Molecular Weight454.62 g/mol
Exact Mass454.29
IUPAC Nametert-butyl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate
SMILESCOc1ccc2cccnc2c1N1CCCN(CC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C26H38N4O3/c1-26(2,3)33-25(31)30-15-10-20(11-16-30)19-28-13-6-14-29(18-17-28)24-22(32-4)9-8-21-7-5-12-27-23(21)24/h5,7-9,12,20H,6,10-11,13-19H2,1-4H3
InChIKeyOMNIDOBKKPMLGZ-UHFFFAOYSA-N
XLogP4.40
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-cyclopentyl-1-[4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]ethanone
CID 70893779
tert-butyl 3-[3-hydroxy-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]piperidine-1-carboxylate
CID 70893770
tert-butyl 4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidine-1-carboxylate;ethane
CID 166113013
tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171474596
1-[4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol
CID 70823321
tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl-(1-methoxyethenoxy)-dimethylsilane;tert-butyl 4-[3-methoxy-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-oxopropyl]piperidine-1-carboxylate;8-(1,4-diazepan-1-yl)-7-methoxyquinoline
CID 160639603
tert-butyl 4-[[4-(5-iodo-2-pyridinyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177363385
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-[[3-(5-iodopyrimidin-2-yl)-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate
CID 170276708
tert-butyl 4-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 162754299
tert-butyl 4-[[4-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate
CID 171774165
ethyl 4-[[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 155518790

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate (CID 46206314) is tert-butyl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate is COc1ccc2cccnc2c1N1CCCN(CC2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is OMNIDOBKKPMLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-26(2,3)33-25(31)30-15-10-20(11-16-30)19-28-13-6-14-29(18-17-28)24-22(32-4)9-8-21-7-5-12-27-23(21)24/h5,7-9,12,20H,6,10-11,13-19H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 454.62 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 46206314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).