tert-butyl 4-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate

C32H50N4O5 — CID 67520094

IUPACtert-butyl 4-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(C)(C)NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)CC1
InChIInChI=1S/C32H50N4O5/c1-31(2,3)41-30(40)35-19-17-34(18-20-35)29(39)32(4,5)33-27(37)25-21-24-15-11-6-7-12-16-26(24)36(28(25)38)22-23-13-9-8-10-14-23/h21,23H,6-20,22H2,1-5H3,(H,33,37)
InChIKeyKRMABUHYZNREDD-UHFFFAOYSA-N
MW570.78 g/mol
LogP4.68
Rot. Bonds5

About tert-butyl 4-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate (PubChem CID 67520094) has the molecular formula C32H50N4O5 and a molecular weight of 570.78 g/mol. Its IUPAC name is tert-butyl 4-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate
PubChem CID67520094
Molecular FormulaC32H50N4O5
Molecular Weight570.78 g/mol
Exact Mass570.38
IUPAC Nametert-butyl 4-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(C)(C)NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)CC1
InChIInChI=1S/C32H50N4O5/c1-31(2,3)41-30(40)35-19-17-34(18-20-35)29(39)32(4,5)33-27(37)25-21-24-15-11-6-7-12-16-26(24)36(28(25)38)22-23-13-9-8-10-14-23/h21,23H,6-20,22H2,1-5H3,(H,33,37)
InChIKeyKRMABUHYZNREDD-UHFFFAOYSA-N
XLogP4.68
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.78
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate
CID 11697361
[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl] acetate
CID 67519902
tert-butyl 4-(cyclopentylmethylcarbamoyl)piperazine-1-carboxylate
CID 108902696
tert-butyl 4-(3-cyclopentylpropanoyl)piperazine-1-carboxylate
CID 11529681
tert-butyl 4-[(1-cyclohexylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 166459229
tert-butyl 4-[2-(cyclobutylmethylamino)ethyl]piperazine-1-carboxylate
CID 107243510
tert-butyl 4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 174199243
tert-butyl 4-[methyl-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]piperidine-1-carboxylate
CID 60547812
tert-butyl 3-(cyclohexylmethyl)-4-(hydroxymethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 59657482
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
tert-butyl 4-(cyclohexylmethoxy)piperidine-1-carboxylate
CID 91187513
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate (CID 67520094) is tert-butyl 4-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C(C)(C)NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)CC1.
What is the InChIKey of tert-butyl 4-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate?
The InChIKey is KRMABUHYZNREDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N4O5/c1-31(2,3)41-30(40)35-19-17-34(18-20-35)29(39)32(4,5)33-27(37)25-21-24-15-11-6-7-12-16-26(24)36(28(25)38)22-23-13-9-8-10-14-23/h21,23H,6-20,22H2,1-5H3,(H,33,37).
What are the key properties of tert-butyl 4-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate has a molecular weight of 570.78 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67520094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).