1-(cyclohexylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

C34H60N4O2S — CID 90725296

IUPAC1-(cyclohexylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(CC2CCCCC2)C1=O.CNC1CCC2CCCC2N(CC2CCCCCS2)C1=O
InChIInChI=1S/C17H30N2OS.C17H30N2O/c1-18-15-10-9-13-6-5-8-16(13)19(17(15)20)12-14-7-3-2-4-11-21-14;1-18-15-11-10-14-8-5-9-16(14)19(17(15)20)12-13-6-3-2-4-7-13/h13-16,18H,2-12H2,1H3;13-16,18H,2-12H2,1H3
InChIKeyFCQFBWYZRBMGKE-UHFFFAOYSA-N
MW588.95 g/mol
LogP5.99
Rot. Bonds6

About 1-(cyclohexylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

1-(cyclohexylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 90725296) has the molecular formula C34H60N4O2S and a molecular weight of 588.95 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID90725296
Molecular FormulaC34H60N4O2S
Molecular Weight588.95 g/mol
Exact Mass588.44
IUPAC Name1-(cyclohexylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(CC2CCCCC2)C1=O.CNC1CCC2CCCC2N(CC2CCCCCS2)C1=O
InChIInChI=1S/C17H30N2OS.C17H30N2O/c1-18-15-10-9-13-6-5-8-16(13)19(17(15)20)12-14-7-3-2-4-11-21-14;1-18-15-11-10-14-8-5-9-16(14)19(17(15)20)12-13-6-3-2-4-7-13/h13-16,18H,2-12H2,1H3;13-16,18H,2-12H2,1H3
InChIKeyFCQFBWYZRBMGKE-UHFFFAOYSA-N
XLogP5.99
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.95
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(cyclohexylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The IUPAC name of 1-(cyclohexylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 90725296) is 1-(cyclohexylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The canonical SMILES for 1-(cyclohexylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CNC1CCC2CCCC2N(CC2CCCCC2)C1=O.CNC1CCC2CCCC2N(CC2CCCCCS2)C1=O.
What is the InChIKey of 1-(cyclohexylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The InChIKey is FCQFBWYZRBMGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2OS.C17H30N2O/c1-18-15-10-9-13-6-5-8-16(13)19(17(15)20)12-14-7-3-2-4-11-21-14;1-18-15-11-10-14-8-5-9-16(14)19(17(15)20)12-13-6-3-2-4-7-13/h13-16,18H,2-12H2,1H3;13-16,18H,2-12H2,1H3.
What are the key properties of 1-(cyclohexylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
1-(cyclohexylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one has a molecular weight of 588.95 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is sourced from PubChem (CID 90725296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).