5-(7-hydroxy-3,7-dimethylocta-1,5-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

C27H39N3O3 — CID 78410145

IUPAC5-(7-hydroxy-3,7-dimethylocta-1,5-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
SMILESC=CC(C)(CC=CC(C)(C)O)c1ccc2c3c(c[nH]c13)CC(CO)NC(=O)C(C(C)C)N2C
InChIInChI=1S/C27H39N3O3/c1-8-27(6,13-9-12-26(4,5)33)20-10-11-21-22-18(15-28-23(20)22)14-19(16-31)29-25(32)24(17(2)3)30(21)7/h8-12,15,17,19,24,28,31,33H,1,13-14,16H2,2-7H3,(H,29,32)
InChIKeyVMLLPMJDAXPWAA-UHFFFAOYSA-N
MW453.63 g/mol
LogP3.82
Rot. Bonds7

About 5-(7-hydroxy-3,7-dimethylocta-1,5-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

5-(7-hydroxy-3,7-dimethylocta-1,5-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one (PubChem CID 78410145) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is 5-(7-hydroxy-3,7-dimethylocta-1,5-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one.

Molecular Properties

Compound Name5-(7-hydroxy-3,7-dimethylocta-1,5-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
PubChem CID78410145
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Name5-(7-hydroxy-3,7-dimethylocta-1,5-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
SMILESC=CC(C)(CC=CC(C)(C)O)c1ccc2c3c(c[nH]c13)CC(CO)NC(=O)C(C(C)C)N2C
InChIInChI=1S/C27H39N3O3/c1-8-27(6,13-9-12-26(4,5)33)20-10-11-21-22-18(15-28-23(20)22)14-19(16-31)29-25(32)24(17(2)3)30(21)7/h8-12,15,17,19,24,28,31,33H,1,13-14,16H2,2-7H3,(H,29,32)
InChIKeyVMLLPMJDAXPWAA-UHFFFAOYSA-N
XLogP3.82
TPSA88.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(7-hydroxy-3,7-dimethylocta-1,5-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one?
The IUPAC name of 5-(7-hydroxy-3,7-dimethylocta-1,5-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one (CID 78410145) is 5-(7-hydroxy-3,7-dimethylocta-1,5-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one.
What is the SMILES notation for 5-(7-hydroxy-3,7-dimethylocta-1,5-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one?
The canonical SMILES for 5-(7-hydroxy-3,7-dimethylocta-1,5-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one is C=CC(C)(CC=CC(C)(C)O)c1ccc2c3c(c[nH]c13)CC(CO)NC(=O)C(C(C)C)N2C.
What is the InChIKey of 5-(7-hydroxy-3,7-dimethylocta-1,5-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one?
The InChIKey is VMLLPMJDAXPWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-8-27(6,13-9-12-26(4,5)33)20-10-11-21-22-18(15-28-23(20)22)14-19(16-31)29-25(32)24(17(2)3)30(21)7/h8-12,15,17,19,24,28,31,33H,1,13-14,16H2,2-7H3,(H,29,32).
What are the key properties of 5-(7-hydroxy-3,7-dimethylocta-1,5-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one?
5-(7-hydroxy-3,7-dimethylocta-1,5-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one has a molecular weight of 453.63 g/mol, XLogP of 3.82, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-hydroxy-3,7-dimethylocta-1,5-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one is sourced from PubChem (CID 78410145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).