(1S,10S,13S)-3-hexyl-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-trien-11-one

C23H37N3O2 — CID 11417827

IUPAC(1S,10S,13S)-3-hexyl-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-trien-11-one
SMILESCCCCCCN1C[C@H]2C[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)c3cccc1c32
InChIInChI=1S/C23H37N3O2/c1-5-6-7-8-12-26-14-17-13-18(15-27)24-23(28)22(16(2)3)25(4)19-10-9-11-20(26)21(17)19/h9-11,16-18,22,27H,5-8,12-15H2,1-4H3,(H,24,28)/t17-,18+,22+/m1/s1
InChIKeyOXKYEYYKNYGKHD-FGSXEWAUSA-N
MW387.57 g/mol
LogP3.51
Rot. Bonds7

About (1S,10S,13S)-3-hexyl-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-trien-11-one

(1S,10S,13S)-3-hexyl-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-trien-11-one (PubChem CID 11417827) has the molecular formula C23H37N3O2 and a molecular weight of 387.57 g/mol. Its IUPAC name is (1S,10S,13S)-3-hexyl-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-trien-11-one.

Molecular Properties

Compound Name(1S,10S,13S)-3-hexyl-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-trien-11-one
PubChem CID11417827
Molecular FormulaC23H37N3O2
Molecular Weight387.57 g/mol
Exact Mass387.29
IUPAC Name(1S,10S,13S)-3-hexyl-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-trien-11-one
SMILESCCCCCCN1C[C@H]2C[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)c3cccc1c32
InChIInChI=1S/C23H37N3O2/c1-5-6-7-8-12-26-14-17-13-18(15-27)24-23(28)22(16(2)3)25(4)19-10-9-11-20(26)21(17)19/h9-11,16-18,22,27H,5-8,12-15H2,1-4H3,(H,24,28)/t17-,18+,22+/m1/s1
InChIKeyOXKYEYYKNYGKHD-FGSXEWAUSA-N
XLogP3.51
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,10S,13S)-3-hexyl-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-trien-11-one with MolForge

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Related Compounds

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CID 11574614
(2S,5S)-2-Decyl-5-hydroxymethyl-1-methyl-1,4,5,6-tetrahydro-2H-benzo[e][1,4]diazocin-3-one
CID 10666255
(2S,5S)-5-Hydroxymethyl-1-methyl-2-tetradecyl-1,4,5,6-tetrahydro-2H-benzo[e][1,4]diazocin-3-one
CID 44373087
(2S,5S)-2-Dodecyl-5-hydroxymethyl-1-methyl-1,4,5,6-tetrahydro-2H-benzo[e][1,4]diazocin-3-one
CID 44373109
(2S,5S)-9-decyl-5-(hydroxymethyl)-2-isopropyl-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
CID 455726
(2S)-9-decyl-5-(hydroxymethyl)-2-isopropyl-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
CID 455725
(2S,5S)-8-Decyl-5-hydroxymethyl-2-isopropyl-1-methyl-1,4,5,6-tetrahydro-2H-benzo[e][1,4]diazocin-3-one
CID 9952970
(S)-2-Decyl-5-hydroxymethyl-1-methyl-1,4,5,6-tetrahydro-2H-benzo[e][1,4]diazocin-3-one
CID 44284055
(2S,5S)-5-Hydroxymethyl-2-icosyl-1-methyl-1,4,5,6-tetrahydro-2H-benzo[e][1,4]diazocin-3-one
CID 44373108
(2R,5S)-9-decyl-5-(hydroxymethyl)-2-isopropyl-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
CID 455730
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CID 455732

Frequently Asked Questions

What is the IUPAC name of (1S,10S,13S)-3-hexyl-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-trien-11-one?
The IUPAC name of (1S,10S,13S)-3-hexyl-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-trien-11-one (CID 11417827) is (1S,10S,13S)-3-hexyl-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-trien-11-one.
What is the SMILES notation for (1S,10S,13S)-3-hexyl-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-trien-11-one?
The canonical SMILES for (1S,10S,13S)-3-hexyl-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-trien-11-one is CCCCCCN1C[C@H]2C[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)c3cccc1c32.
What is the InChIKey of (1S,10S,13S)-3-hexyl-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-trien-11-one?
The InChIKey is OXKYEYYKNYGKHD-FGSXEWAUSA-N. The full InChI is InChI=1S/C23H37N3O2/c1-5-6-7-8-12-26-14-17-13-18(15-27)24-23(28)22(16(2)3)25(4)19-10-9-11-20(26)21(17)19/h9-11,16-18,22,27H,5-8,12-15H2,1-4H3,(H,24,28)/t17-,18+,22+/m1/s1.
What are the key properties of (1S,10S,13S)-3-hexyl-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-trien-11-one?
(1S,10S,13S)-3-hexyl-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-trien-11-one has a molecular weight of 387.57 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,13S)-3-hexyl-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-trien-11-one is sourced from PubChem (CID 11417827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).