[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3,3,5-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)carbonimidoyl]carbamic acid

C28H46N6O3 — CID 150240573

IUPAC[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3,3,5-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)carbonimidoyl]carbamic acid
SMILESCN1CCC(C#N)(NC(=O)C(CC2CCCCC2)/N=C(\NC(=O)O)N2CC3CC(C)(C)CC2(C)C3)CC1
InChIInChI=1S/C28H46N6O3/c1-26(2)15-21-16-27(3,18-26)34(17-21)24(31-25(36)37)30-22(14-20-8-6-5-7-9-20)23(35)32-28(19-29)10-12-33(4)13-11-28/h20-22H,5-18H2,1-4H3,(H,30,31)(H,32,35)(H,36,37)
InChIKeyFXLCPNKRDYOTLF-UHFFFAOYSA-N
MW514.72 g/mol
LogP3.95
Rot. Bonds5

About [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3,3,5-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)carbonimidoyl]carbamic acid

[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3,3,5-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)carbonimidoyl]carbamic acid (PubChem CID 150240573) has the molecular formula C28H46N6O3 and a molecular weight of 514.72 g/mol. Its IUPAC name is [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3,3,5-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)carbonimidoyl]carbamic acid.

Molecular Properties

Compound Name[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3,3,5-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)carbonimidoyl]carbamic acid
PubChem CID150240573
Molecular FormulaC28H46N6O3
Molecular Weight514.72 g/mol
Exact Mass514.36
IUPAC Name[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3,3,5-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)carbonimidoyl]carbamic acid
SMILESCN1CCC(C#N)(NC(=O)C(CC2CCCCC2)/N=C(\NC(=O)O)N2CC3CC(C)(C)CC2(C)C3)CC1
InChIInChI=1S/C28H46N6O3/c1-26(2)15-21-16-27(3,18-26)34(17-21)24(31-25(36)37)30-22(14-20-8-6-5-7-9-20)23(35)32-28(19-29)10-12-33(4)13-11-28/h20-22H,5-18H2,1-4H3,(H,30,31)(H,32,35)(H,36,37)
InChIKeyFXLCPNKRDYOTLF-UHFFFAOYSA-N
XLogP3.95
TPSA121.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.72
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3,3,5-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)carbonimidoyl]carbamic acid?
The IUPAC name of [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3,3,5-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)carbonimidoyl]carbamic acid (CID 150240573) is [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3,3,5-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)carbonimidoyl]carbamic acid.
What is the SMILES notation for [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3,3,5-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)carbonimidoyl]carbamic acid?
The canonical SMILES for [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3,3,5-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)carbonimidoyl]carbamic acid is CN1CCC(C#N)(NC(=O)C(CC2CCCCC2)/N=C(\NC(=O)O)N2CC3CC(C)(C)CC2(C)C3)CC1.
What is the InChIKey of [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3,3,5-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)carbonimidoyl]carbamic acid?
The InChIKey is FXLCPNKRDYOTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N6O3/c1-26(2)15-21-16-27(3,18-26)34(17-21)24(31-25(36)37)30-22(14-20-8-6-5-7-9-20)23(35)32-28(19-29)10-12-33(4)13-11-28/h20-22H,5-18H2,1-4H3,(H,30,31)(H,32,35)(H,36,37).
What are the key properties of [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3,3,5-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)carbonimidoyl]carbamic acid?
[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3,3,5-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)carbonimidoyl]carbamic acid has a molecular weight of 514.72 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3,3,5-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)carbonimidoyl]carbamic acid is sourced from PubChem (CID 150240573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).