(1R,10S,13S)-5-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 11176703

IUPAC(1R,10S,13S)-5-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
SMILESCCCCCCc1ccc2c3c1NC[C@@H]3C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C23H37N3O2/c1-5-6-7-8-9-16-10-11-19-20-17(13-24-21(16)20)12-18(14-27)25-23(28)22(15(2)3)26(19)4/h10-11,15,17-18,22,24,27H,5-9,12-14H2,1-4H3,(H,25,28)/t17-,18-,22-/m0/s1
InChIKeyJYNRNCNFEDMMCH-SPEDKVCISA-N
MW387.57 g/mol
LogP3.66
Rot. Bonds7

About (1R,10S,13S)-5-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

(1R,10S,13S)-5-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 11176703) has the molecular formula C23H37N3O2 and a molecular weight of 387.57 g/mol. Its IUPAC name is (1R,10S,13S)-5-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(1R,10S,13S)-5-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 CID11176703
Molecular FormulaC23H37N3O2
Molecular Weight387.57 g/mol
Exact Mass387.29
IUPAC Name(1R,10S,13S)-5-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
SMILESCCCCCCc1ccc2c3c1NC[C@@H]3C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C23H37N3O2/c1-5-6-7-8-9-16-10-11-19-20-17(13-24-21(16)20)12-18(14-27)25-23(28)22(15(2)3)26(19)4/h10-11,15,17-18,22,24,27H,5-9,12-14H2,1-4H3,(H,25,28)/t17-,18-,22-/m0/s1
InChIKeyJYNRNCNFEDMMCH-SPEDKVCISA-N
XLogP3.66
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,13S)-5-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 (1R,10S,13S)-5-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 11176703) is (1R,10S,13S)-5-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 (1R,10S,13S)-5-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 (1R,10S,13S)-5-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 CCCCCCc1ccc2c3c1NC[C@@H]3C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C.
What is the InChIKey of (1R,10S,13S)-5-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 JYNRNCNFEDMMCH-SPEDKVCISA-N. The full InChI is InChI=1S/C23H37N3O2/c1-5-6-7-8-9-16-10-11-19-20-17(13-24-21(16)20)12-18(14-27)25-23(28)22(15(2)3)26(19)4/h10-11,15,17-18,22,24,27H,5-9,12-14H2,1-4H3,(H,25,28)/t17-,18-,22-/m0/s1.
What are the key properties of (1R,10S,13S)-5-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?
(1R,10S,13S)-5-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 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,13S)-5-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 11176703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).