1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-(propan-2-ylamino)propan-2-ol;hydrate;hydrochloride

C21H34ClN3O2 — CID 23724303

IUPAC1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-(propan-2-ylamino)propan-2-ol;hydrate;hydrochloride
SMILESCc1ccc2c(c1)c1c3n2CCN(CC(O)CNC(C)C)C3CCC1.Cl.O
InChIInChI=1S/C21H31N3O.ClH.H2O/c1-14(2)22-12-16(25)13-23-9-10-24-19-8-7-15(3)11-18(19)17-5-4-6-20(23)21(17)24;;/h7-8,11,14,16,20,22,25H,4-6,9-10,12-13H2,1-3H3;1H;1H2
InChIKeyJZPDMWBILTVAIK-UHFFFAOYSA-N
MW395.98 g/mol
LogP2.60
Rot. Bonds5

About 1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-(propan-2-ylamino)propan-2-ol;hydrate;hydrochloride

1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-(propan-2-ylamino)propan-2-ol;hydrate;hydrochloride (PubChem CID 23724303) has the molecular formula C21H34ClN3O2 and a molecular weight of 395.98 g/mol. Its IUPAC name is 1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-(propan-2-ylamino)propan-2-ol;hydrate;hydrochloride.

Molecular Properties

Compound Name1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-(propan-2-ylamino)propan-2-ol;hydrate;hydrochloride
PubChem CID23724303
Molecular FormulaC21H34ClN3O2
Molecular Weight395.98 g/mol
Exact Mass395.23
IUPAC Name1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-(propan-2-ylamino)propan-2-ol;hydrate;hydrochloride
SMILESCc1ccc2c(c1)c1c3n2CCN(CC(O)CNC(C)C)C3CCC1.Cl.O
InChIInChI=1S/C21H31N3O.ClH.H2O/c1-14(2)22-12-16(25)13-23-9-10-24-19-8-7-15(3)11-18(19)17-5-4-6-20(23)21(17)24;;/h7-8,11,14,16,20,22,25H,4-6,9-10,12-13H2,1-3H3;1H;1H2
InChIKeyJZPDMWBILTVAIK-UHFFFAOYSA-N
XLogP2.60
TPSA71.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.98
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-(propan-2-ylamino)propan-2-ol;hydrate;hydrochloride?
The IUPAC name of 1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-(propan-2-ylamino)propan-2-ol;hydrate;hydrochloride (CID 23724303) is 1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-(propan-2-ylamino)propan-2-ol;hydrate;hydrochloride.
What is the SMILES notation for 1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-(propan-2-ylamino)propan-2-ol;hydrate;hydrochloride?
The canonical SMILES for 1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-(propan-2-ylamino)propan-2-ol;hydrate;hydrochloride is Cc1ccc2c(c1)c1c3n2CCN(CC(O)CNC(C)C)C3CCC1.Cl.O.
What is the InChIKey of 1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-(propan-2-ylamino)propan-2-ol;hydrate;hydrochloride?
The InChIKey is JZPDMWBILTVAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O.ClH.H2O/c1-14(2)22-12-16(25)13-23-9-10-24-19-8-7-15(3)11-18(19)17-5-4-6-20(23)21(17)24;;/h7-8,11,14,16,20,22,25H,4-6,9-10,12-13H2,1-3H3;1H;1H2.
What are the key properties of 1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-(propan-2-ylamino)propan-2-ol;hydrate;hydrochloride?
1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-(propan-2-ylamino)propan-2-ol;hydrate;hydrochloride has a molecular weight of 395.98 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-(propan-2-ylamino)propan-2-ol;hydrate;hydrochloride is sourced from PubChem (CID 23724303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).