tert-butyl 4-[6-(2-amino-5-phenylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;molecular hydrogen

C27H35N5O3 — CID 160695960

IUPACtert-butyl 4-[6-(2-amino-5-phenylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;molecular hydrogen
SMILESCC(C)(C)OC(=O)N1CCCN(c2cccc(C(=O)c3cc(-c4ccccc4)cnc3N)n2)CC1.[H][H].[H][H]
InChIInChI=1S/C27H31N5O3.2H2/c1-27(2,3)35-26(34)32-14-8-13-31(15-16-32)23-12-7-11-22(30-23)24(33)21-17-20(18-29-25(21)28)19-9-5-4-6-10-19;;/h4-7,9-12,17-18H,8,13-16H2,1-3H3,(H2,28,29);2*1H
InChIKeyRPZRDAKIIOLRBG-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.90
Rot. Bonds4

About tert-butyl 4-[6-(2-amino-5-phenylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;molecular hydrogen

tert-butyl 4-[6-(2-amino-5-phenylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;molecular hydrogen (PubChem CID 160695960) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is tert-butyl 4-[6-(2-amino-5-phenylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl 4-[6-(2-amino-5-phenylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;molecular hydrogen
PubChem CID160695960
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Nametert-butyl 4-[6-(2-amino-5-phenylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;molecular hydrogen
SMILESCC(C)(C)OC(=O)N1CCCN(c2cccc(C(=O)c3cc(-c4ccccc4)cnc3N)n2)CC1.[H][H].[H][H]
InChIInChI=1S/C27H31N5O3.2H2/c1-27(2,3)35-26(34)32-14-8-13-31(15-16-32)23-12-7-11-22(30-23)24(33)21-17-20(18-29-25(21)28)19-9-5-4-6-10-19;;/h4-7,9-12,17-18H,8,13-16H2,1-3H3,(H2,28,29);2*1H
InChIKeyRPZRDAKIIOLRBG-UHFFFAOYSA-N
XLogP4.90
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[6-(2-amino-5-phenylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;molecular hydrogen with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 67738443
tert-butyl 4-(6-acetyl-2-pyridinyl)piperazine-1-carboxylate
CID 168933947
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(azepan-1-yl)-2-pyridinyl]methanone
CID 67740536
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 93206779
[2-amino-5-(4-hydroxyphenyl)-3-pyridinyl]-[6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;molecular hydrogen
CID 161243728
tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171997599
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
2,2-dimethylpropyl 4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 67738504
[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen
CID 162035527
1-[4-[6-(2-aminopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone;molecular hydrogen
CID 158917234
tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate
CID 91527425

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(2-amino-5-phenylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;molecular hydrogen?
The IUPAC name of tert-butyl 4-[6-(2-amino-5-phenylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;molecular hydrogen (CID 160695960) is tert-butyl 4-[6-(2-amino-5-phenylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;molecular hydrogen.
What is the SMILES notation for tert-butyl 4-[6-(2-amino-5-phenylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;molecular hydrogen?
The canonical SMILES for tert-butyl 4-[6-(2-amino-5-phenylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;molecular hydrogen is CC(C)(C)OC(=O)N1CCCN(c2cccc(C(=O)c3cc(-c4ccccc4)cnc3N)n2)CC1.[H][H].[H][H].
What is the InChIKey of tert-butyl 4-[6-(2-amino-5-phenylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;molecular hydrogen?
The InChIKey is RPZRDAKIIOLRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3.2H2/c1-27(2,3)35-26(34)32-14-8-13-31(15-16-32)23-12-7-11-22(30-23)24(33)21-17-20(18-29-25(21)28)19-9-5-4-6-10-19;;/h4-7,9-12,17-18H,8,13-16H2,1-3H3,(H2,28,29);2*1H.
What are the key properties of tert-butyl 4-[6-(2-amino-5-phenylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;molecular hydrogen?
tert-butyl 4-[6-(2-amino-5-phenylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;molecular hydrogen has a molecular weight of 477.61 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(2-amino-5-phenylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 160695960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).