(10S,13S)-10-benzyl-13-(hydroxymethyl)-9-pentyl-5-(3-phenylpropanoyl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

C34H39N3O3 — CID 100997619

IUPAC(10S,13S)-10-benzyl-13-(hydroxymethyl)-9-pentyl-5-(3-phenylpropanoyl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
SMILESCCCCCN1c2ccc(C(=O)CCc3ccccc3)c3[nH]cc(c23)C[C@@H](CO)NC(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C34H39N3O3/c1-2-3-10-19-37-29-17-16-28(31(39)18-15-24-11-6-4-7-12-24)33-32(29)26(22-35-33)21-27(23-38)36-34(40)30(37)20-25-13-8-5-9-14-25/h4-9,11-14,16-17,22,27,30,35,38H,2-3,10,15,18-21,23H2,1H3,(H,36,40)/t27-,30-/m0/s1
InChIKeyFFNCDJFXGOOQDV-FIBWVYCGSA-N
MW537.70 g/mol
LogP5.62
Rot. Bonds11

About (10S,13S)-10-benzyl-13-(hydroxymethyl)-9-pentyl-5-(3-phenylpropanoyl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

(10S,13S)-10-benzyl-13-(hydroxymethyl)-9-pentyl-5-(3-phenylpropanoyl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one (PubChem CID 100997619) has the molecular formula C34H39N3O3 and a molecular weight of 537.70 g/mol. Its IUPAC name is (10S,13S)-10-benzyl-13-(hydroxymethyl)-9-pentyl-5-(3-phenylpropanoyl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one.

Molecular Properties

Compound Name(10S,13S)-10-benzyl-13-(hydroxymethyl)-9-pentyl-5-(3-phenylpropanoyl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
PubChem CID100997619
Molecular FormulaC34H39N3O3
Molecular Weight537.70 g/mol
Exact Mass537.30
IUPAC Name(10S,13S)-10-benzyl-13-(hydroxymethyl)-9-pentyl-5-(3-phenylpropanoyl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
SMILESCCCCCN1c2ccc(C(=O)CCc3ccccc3)c3[nH]cc(c23)C[C@@H](CO)NC(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C34H39N3O3/c1-2-3-10-19-37-29-17-16-28(31(39)18-15-24-11-6-4-7-12-24)33-32(29)26(22-35-33)21-27(23-38)36-34(40)30(37)20-25-13-8-5-9-14-25/h4-9,11-14,16-17,22,27,30,35,38H,2-3,10,15,18-21,23H2,1H3,(H,36,40)/t27-,30-/m0/s1
InChIKeyFFNCDJFXGOOQDV-FIBWVYCGSA-N
XLogP5.62
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10S,13S)-10-benzyl-13-(hydroxymethyl)-9-pentyl-5-(3-phenylpropanoyl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,13S)-10-benzyl-13-(hydroxymethyl)-9-pentyl-5-(3-phenylpropanoyl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one?
The IUPAC name of (10S,13S)-10-benzyl-13-(hydroxymethyl)-9-pentyl-5-(3-phenylpropanoyl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one (CID 100997619) is (10S,13S)-10-benzyl-13-(hydroxymethyl)-9-pentyl-5-(3-phenylpropanoyl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one.
What is the SMILES notation for (10S,13S)-10-benzyl-13-(hydroxymethyl)-9-pentyl-5-(3-phenylpropanoyl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one?
The canonical SMILES for (10S,13S)-10-benzyl-13-(hydroxymethyl)-9-pentyl-5-(3-phenylpropanoyl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one is CCCCCN1c2ccc(C(=O)CCc3ccccc3)c3[nH]cc(c23)C[C@@H](CO)NC(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of (10S,13S)-10-benzyl-13-(hydroxymethyl)-9-pentyl-5-(3-phenylpropanoyl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one?
The InChIKey is FFNCDJFXGOOQDV-FIBWVYCGSA-N. The full InChI is InChI=1S/C34H39N3O3/c1-2-3-10-19-37-29-17-16-28(31(39)18-15-24-11-6-4-7-12-24)33-32(29)26(22-35-33)21-27(23-38)36-34(40)30(37)20-25-13-8-5-9-14-25/h4-9,11-14,16-17,22,27,30,35,38H,2-3,10,15,18-21,23H2,1H3,(H,36,40)/t27-,30-/m0/s1.
What are the key properties of (10S,13S)-10-benzyl-13-(hydroxymethyl)-9-pentyl-5-(3-phenylpropanoyl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one?
(10S,13S)-10-benzyl-13-(hydroxymethyl)-9-pentyl-5-(3-phenylpropanoyl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one has a molecular weight of 537.70 g/mol, XLogP of 5.62, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S)-10-benzyl-13-(hydroxymethyl)-9-pentyl-5-(3-phenylpropanoyl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one is sourced from PubChem (CID 100997619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).