[2-[1-[2-[6-[4-(1,4-diazepane-1-carbonyl)anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;trihydrochloride

C39H55Cl3N6O4 — CID 66793773

IUPAC[2-[1-[2-[6-[4-(1,4-diazepane-1-carbonyl)anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;trihydrochloride
SMILESCN(CCN1CCC(c2cccc(-c3ccccc3)c2NC(=O)O)CC1)C(=O)CCCCCNc1ccc(C(=O)N2CCCNCC2)cc1.Cl.Cl.Cl
InChIInChI=1S/C39H52N6O4.3ClH/c1-43(36(46)14-6-3-7-22-41-33-17-15-32(16-18-33)38(47)45-24-9-21-40-23-27-45)28-29-44-25-19-31(20-26-44)35-13-8-12-34(37(35)42-39(48)49)30-10-4-2-5-11-30;;;/h2,4-5,8,10-13,15-18,31,40-42H,3,6-7,9,14,19-29H2,1H3,(H,48,49);3*1H
InChIKeyRLQSXOUSQRHEFE-UHFFFAOYSA-N
MW778.27 g/mol
LogP7.45
Rot. Bonds14

About [2-[1-[2-[6-[4-(1,4-diazepane-1-carbonyl)anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;trihydrochloride

[2-[1-[2-[6-[4-(1,4-diazepane-1-carbonyl)anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;trihydrochloride (PubChem CID 66793773) has the molecular formula C39H55Cl3N6O4 and a molecular weight of 778.27 g/mol. Its IUPAC name is [2-[1-[2-[6-[4-(1,4-diazepane-1-carbonyl)anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;trihydrochloride.

Molecular Properties

Compound Name[2-[1-[2-[6-[4-(1,4-diazepane-1-carbonyl)anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;trihydrochloride
PubChem CID66793773
Molecular FormulaC39H55Cl3N6O4
Molecular Weight778.27 g/mol
Exact Mass776.34
IUPAC Name[2-[1-[2-[6-[4-(1,4-diazepane-1-carbonyl)anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;trihydrochloride
SMILESCN(CCN1CCC(c2cccc(-c3ccccc3)c2NC(=O)O)CC1)C(=O)CCCCCNc1ccc(C(=O)N2CCCNCC2)cc1.Cl.Cl.Cl
InChIInChI=1S/C39H52N6O4.3ClH/c1-43(36(46)14-6-3-7-22-41-33-17-15-32(16-18-33)38(47)45-24-9-21-40-23-27-45)28-29-44-25-19-31(20-26-44)35-13-8-12-34(37(35)42-39(48)49)30-10-4-2-5-11-30;;;/h2,4-5,8,10-13,15-18,31,40-42H,3,6-7,9,14,19-29H2,1H3,(H,48,49);3*1H
InChIKeyRLQSXOUSQRHEFE-UHFFFAOYSA-N
XLogP7.45
TPSA117.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.27
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-[6-[4-(1,4-diazepane-1-carbonyl)anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;trihydrochloride?
The IUPAC name of [2-[1-[2-[6-[4-(1,4-diazepane-1-carbonyl)anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;trihydrochloride (CID 66793773) is [2-[1-[2-[6-[4-(1,4-diazepane-1-carbonyl)anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;trihydrochloride.
What is the SMILES notation for [2-[1-[2-[6-[4-(1,4-diazepane-1-carbonyl)anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;trihydrochloride?
The canonical SMILES for [2-[1-[2-[6-[4-(1,4-diazepane-1-carbonyl)anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;trihydrochloride is CN(CCN1CCC(c2cccc(-c3ccccc3)c2NC(=O)O)CC1)C(=O)CCCCCNc1ccc(C(=O)N2CCCNCC2)cc1.Cl.Cl.Cl.
What is the InChIKey of [2-[1-[2-[6-[4-(1,4-diazepane-1-carbonyl)anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;trihydrochloride?
The InChIKey is RLQSXOUSQRHEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N6O4.3ClH/c1-43(36(46)14-6-3-7-22-41-33-17-15-32(16-18-33)38(47)45-24-9-21-40-23-27-45)28-29-44-25-19-31(20-26-44)35-13-8-12-34(37(35)42-39(48)49)30-10-4-2-5-11-30;;;/h2,4-5,8,10-13,15-18,31,40-42H,3,6-7,9,14,19-29H2,1H3,(H,48,49);3*1H.
What are the key properties of [2-[1-[2-[6-[4-(1,4-diazepane-1-carbonyl)anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;trihydrochloride?
[2-[1-[2-[6-[4-(1,4-diazepane-1-carbonyl)anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;trihydrochloride has a molecular weight of 778.27 g/mol, XLogP of 7.45, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-[6-[4-(1,4-diazepane-1-carbonyl)anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;trihydrochloride is sourced from PubChem (CID 66793773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).