6-[(7S)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]hexanoic acid;hydrochloride

C23H29ClN2O2 — CID 67780459

IUPAC6-[(7S)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]hexanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCCN1CCN2c3ccccc3Cc3ccccc3[C@H]2C1
InChIInChI=1S/C23H28N2O2.ClH/c26-23(27)12-2-1-7-13-24-14-15-25-21-11-6-4-9-19(21)16-18-8-3-5-10-20(18)22(25)17-24;/h3-6,8-11,22H,1-2,7,12-17H2,(H,26,27);1H/t22-;/m1./s1
InChIKeyIVPOHMCMDGIZFT-VZYDHVRKSA-N
MW400.95 g/mol
LogP4.52
Rot. Bonds6

About 6-[(7S)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]hexanoic acid;hydrochloride

6-[(7S)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]hexanoic acid;hydrochloride (PubChem CID 67780459) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 6-[(7S)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name6-[(7S)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]hexanoic acid;hydrochloride
PubChem CID67780459
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC Name6-[(7S)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]hexanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCCN1CCN2c3ccccc3Cc3ccccc3[C@H]2C1
InChIInChI=1S/C23H28N2O2.ClH/c26-23(27)12-2-1-7-13-24-14-15-25-21-11-6-4-9-19(21)16-18-8-3-5-10-20(18)22(25)17-24;/h3-6,8-11,22H,1-2,7,12-17H2,(H,26,27);1H/t22-;/m1./s1
InChIKeyIVPOHMCMDGIZFT-VZYDHVRKSA-N
XLogP4.52
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[(7S)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]hexanoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(7S)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]hexanoic acid;hydrochloride?
The IUPAC name of 6-[(7S)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]hexanoic acid;hydrochloride (CID 67780459) is 6-[(7S)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]hexanoic acid;hydrochloride.
What is the SMILES notation for 6-[(7S)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]hexanoic acid;hydrochloride?
The canonical SMILES for 6-[(7S)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]hexanoic acid;hydrochloride is Cl.O=C(O)CCCCCN1CCN2c3ccccc3Cc3ccccc3[C@H]2C1.
What is the InChIKey of 6-[(7S)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]hexanoic acid;hydrochloride?
The InChIKey is IVPOHMCMDGIZFT-VZYDHVRKSA-N. The full InChI is InChI=1S/C23H28N2O2.ClH/c26-23(27)12-2-1-7-13-24-14-15-25-21-11-6-4-9-19(21)16-18-8-3-5-10-20(18)22(25)17-24;/h3-6,8-11,22H,1-2,7,12-17H2,(H,26,27);1H/t22-;/m1./s1.
What are the key properties of 6-[(7S)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]hexanoic acid;hydrochloride?
6-[(7S)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]hexanoic acid;hydrochloride has a molecular weight of 400.95 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7S)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]hexanoic acid;hydrochloride is sourced from PubChem (CID 67780459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).