14-butan-2-yl-3-methyl-16-(2-piperidin-1-ylethyl)-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-17-ol

C27H41N3O — CID 3041978

IUPAC14-butan-2-yl-3-methyl-16-(2-piperidin-1-ylethyl)-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-17-ol
SMILESCCC(C)C1CC2C3N(C)c4ccccc4C34CC(C1C4O)N2CCN1CCCCC1
InChIInChI=1S/C27H41N3O/c1-4-18(2)19-16-22-25-27(20-10-6-7-11-21(20)28(25)3)17-23(24(19)26(27)31)30(22)15-14-29-12-8-5-9-13-29/h6-7,10-11,18-19,22-26,31H,4-5,8-9,12-17H2,1-3H3
InChIKeySUELAGWTBYZFJK-UHFFFAOYSA-N
MW423.65 g/mol
LogP3.73
Rot. Bonds5

About 14-butan-2-yl-3-methyl-16-(2-piperidin-1-ylethyl)-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-17-ol

14-butan-2-yl-3-methyl-16-(2-piperidin-1-ylethyl)-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-17-ol (PubChem CID 3041978) has the molecular formula C27H41N3O and a molecular weight of 423.65 g/mol. Its IUPAC name is 14-butan-2-yl-3-methyl-16-(2-piperidin-1-ylethyl)-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-17-ol.

Molecular Properties

Compound Name14-butan-2-yl-3-methyl-16-(2-piperidin-1-ylethyl)-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-17-ol
PubChem CID3041978
Molecular FormulaC27H41N3O
Molecular Weight423.65 g/mol
Exact Mass423.32
IUPAC Name14-butan-2-yl-3-methyl-16-(2-piperidin-1-ylethyl)-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-17-ol
SMILESCCC(C)C1CC2C3N(C)c4ccccc4C34CC(C1C4O)N2CCN1CCCCC1
InChIInChI=1S/C27H41N3O/c1-4-18(2)19-16-22-25-27(20-10-6-7-11-21(20)28(25)3)17-23(24(19)26(27)31)30(22)15-14-29-12-8-5-9-13-29/h6-7,10-11,18-19,22-26,31H,4-5,8-9,12-17H2,1-3H3
InChIKeySUELAGWTBYZFJK-UHFFFAOYSA-N
XLogP3.73
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.65
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 14-butan-2-yl-3-methyl-16-(2-piperidin-1-ylethyl)-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-butan-2-yl-3-methyl-16-(2-piperidin-1-ylethyl)-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-17-ol?
The IUPAC name of 14-butan-2-yl-3-methyl-16-(2-piperidin-1-ylethyl)-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-17-ol (CID 3041978) is 14-butan-2-yl-3-methyl-16-(2-piperidin-1-ylethyl)-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-17-ol.
What is the SMILES notation for 14-butan-2-yl-3-methyl-16-(2-piperidin-1-ylethyl)-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-17-ol?
The canonical SMILES for 14-butan-2-yl-3-methyl-16-(2-piperidin-1-ylethyl)-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-17-ol is CCC(C)C1CC2C3N(C)c4ccccc4C34CC(C1C4O)N2CCN1CCCCC1.
What is the InChIKey of 14-butan-2-yl-3-methyl-16-(2-piperidin-1-ylethyl)-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-17-ol?
The InChIKey is SUELAGWTBYZFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O/c1-4-18(2)19-16-22-25-27(20-10-6-7-11-21(20)28(25)3)17-23(24(19)26(27)31)30(22)15-14-29-12-8-5-9-13-29/h6-7,10-11,18-19,22-26,31H,4-5,8-9,12-17H2,1-3H3.
What are the key properties of 14-butan-2-yl-3-methyl-16-(2-piperidin-1-ylethyl)-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-17-ol?
14-butan-2-yl-3-methyl-16-(2-piperidin-1-ylethyl)-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-17-ol has a molecular weight of 423.65 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-butan-2-yl-3-methyl-16-(2-piperidin-1-ylethyl)-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-17-ol is sourced from PubChem (CID 3041978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).