tert-butyl 3-[3-hydroxy-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]piperidine-1-carboxylate

C28H42N4O4 — CID 70893770

IUPACtert-butyl 3-[3-hydroxy-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]piperidine-1-carboxylate
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CCO)C2CCCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C28H42N4O4/c1-28(2,3)36-27(34)32-14-6-9-22(20-32)23(12-19-33)30-15-7-16-31(18-17-30)26-24(35-4)11-10-21-8-5-13-29-25(21)26/h5,8,10-11,13,22-23,33H,6-7,9,12,14-20H2,1-4H3
InChIKeyQRLPATILIKDNII-UHFFFAOYSA-N
MW498.67 g/mol
LogP4.15
Rot. Bonds6

About tert-butyl 3-[3-hydroxy-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]piperidine-1-carboxylate

tert-butyl 3-[3-hydroxy-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]piperidine-1-carboxylate (PubChem CID 70893770) has the molecular formula C28H42N4O4 and a molecular weight of 498.67 g/mol. Its IUPAC name is tert-butyl 3-[3-hydroxy-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-hydroxy-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]piperidine-1-carboxylate
PubChem CID70893770
Molecular FormulaC28H42N4O4
Molecular Weight498.67 g/mol
Exact Mass498.32
IUPAC Nametert-butyl 3-[3-hydroxy-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]piperidine-1-carboxylate
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CCO)C2CCCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C28H42N4O4/c1-28(2,3)36-27(34)32-14-6-9-22(20-32)23(12-19-33)30-15-7-16-31(18-17-30)26-24(35-4)11-10-21-8-5-13-29-25(21)26/h5,8,10-11,13,22-23,33H,6-7,9,12,14-20H2,1-4H3
InChIKeyQRLPATILIKDNII-UHFFFAOYSA-N
XLogP4.15
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[3-hydroxy-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate
CID 46206314
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 3-[3-hydroxy-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]piperidine-1-carboxylate;cyclopentyl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate;2-[8-[4-[[2-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]-6-methylquinolin-7-yl]oxy-N-(2-methoxyethyl)acetamide;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide;4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-2-methyl-4-(2-piperidin-1-yl-1,3-thiazol-4-yl)butan-2-ol
CID 161331565
2-cyclopentyl-1-[4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]ethanone
CID 70893779
4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-2-propan-2-yl-1,3-thiazole
CID 46204060
tert-butyl 3-[2-amino-1-(2-methoxy-5-methylphenyl)ethyl]piperidine-1-carboxylate
CID 112538964
tert-butyl (3R)-3-[[(1R)-1-pyridin-2-ylethoxy]methyl]piperidine-1-carboxylate
CID 97175876
1-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propyl]-4-methylpiperidin-4-ol
CID 70893830
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
(3S)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 70893829
tert-butyl 3-[2-[(3-hydroxy-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71631062
tert-butyl 3-[(1-pyridin-2-ylethylamino)methyl]piperidine-1-carboxylate
CID 71633609

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-hydroxy-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-hydroxy-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]piperidine-1-carboxylate (CID 70893770) is tert-butyl 3-[3-hydroxy-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-hydroxy-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-hydroxy-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]piperidine-1-carboxylate is COc1ccc2cccnc2c1N1CCCN(C(CCO)C2CCCN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl 3-[3-hydroxy-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]piperidine-1-carboxylate?
The InChIKey is QRLPATILIKDNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O4/c1-28(2,3)36-27(34)32-14-6-9-22(20-32)23(12-19-33)30-15-7-16-31(18-17-30)26-24(35-4)11-10-21-8-5-13-29-25(21)26/h5,8,10-11,13,22-23,33H,6-7,9,12,14-20H2,1-4H3.
What are the key properties of tert-butyl 3-[3-hydroxy-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]piperidine-1-carboxylate?
tert-butyl 3-[3-hydroxy-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]piperidine-1-carboxylate has a molecular weight of 498.67 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-hydroxy-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 70893770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).