cyclohexylmethyl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride

C26H41Cl2N5O3 — CID 19391262

IUPACcyclohexylmethyl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(N2CCC(C(=O)NC3CCC(C(=O)OCC4CCCCC4)CC3)CC2)nc1
InChIInChI=1S/C26H39N5O3.2ClH/c27-24(28)21-8-11-23(29-16-21)31-14-12-19(13-15-31)25(32)30-22-9-6-20(7-10-22)26(33)34-17-18-4-2-1-3-5-18;;/h8,11,16,18-20,22H,1-7,9-10,12-15,17H2,(H3,27,28)(H,30,32);2*1H
InChIKeyQLWBHXMZBUKMRT-UHFFFAOYSA-N
MW542.55 g/mol
LogP4.22
Rot. Bonds7

About cyclohexylmethyl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride

cyclohexylmethyl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride (PubChem CID 19391262) has the molecular formula C26H41Cl2N5O3 and a molecular weight of 542.55 g/mol. Its IUPAC name is cyclohexylmethyl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Namecyclohexylmethyl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride
PubChem CID19391262
Molecular FormulaC26H41Cl2N5O3
Molecular Weight542.55 g/mol
Exact Mass541.26
IUPAC Namecyclohexylmethyl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(N2CCC(C(=O)NC3CCC(C(=O)OCC4CCCCC4)CC3)CC2)nc1
InChIInChI=1S/C26H39N5O3.2ClH/c27-24(28)21-8-11-23(29-16-21)31-14-12-19(13-15-31)25(32)30-22-9-6-20(7-10-22)26(33)34-17-18-4-2-1-3-5-18;;/h8,11,16,18-20,22H,1-7,9-10,12-15,17H2,(H3,27,28)(H,30,32);2*1H
InChIKeyQLWBHXMZBUKMRT-UHFFFAOYSA-N
XLogP4.22
TPSA121.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.55
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 cyclohexylmethyl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride?
The IUPAC name of cyclohexylmethyl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride (CID 19391262) is cyclohexylmethyl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride.
What is the SMILES notation for cyclohexylmethyl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride?
The canonical SMILES for cyclohexylmethyl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(N2CCC(C(=O)NC3CCC(C(=O)OCC4CCCCC4)CC3)CC2)nc1.
What is the InChIKey of cyclohexylmethyl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride?
The InChIKey is QLWBHXMZBUKMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O3.2ClH/c27-24(28)21-8-11-23(29-16-21)31-14-12-19(13-15-31)25(32)30-22-9-6-20(7-10-22)26(33)34-17-18-4-2-1-3-5-18;;/h8,11,16,18-20,22H,1-7,9-10,12-15,17H2,(H3,27,28)(H,30,32);2*1H.
What are the key properties of cyclohexylmethyl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride?
cyclohexylmethyl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride has a molecular weight of 542.55 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride is sourced from PubChem (CID 19391262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).