(3S,6S)-11-hexyl-6-(hydroxymethyl)-2-methyl-3-propan-2-yl-2,5,11-triazatricyclo[7.6.1.012,16]hexadeca-1(15),9,12(16),13-tetraen-4-one

C24H37N3O2 — CID 24742033

IUPAC(3S,6S)-11-hexyl-6-(hydroxymethyl)-2-methyl-3-propan-2-yl-2,5,11-triazatricyclo[7.6.1.012,16]hexadeca-1(15),9,12(16),13-tetraen-4-one
SMILESCCCCCCn1cc2c3c(cccc31)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)CC2
InChIInChI=1S/C24H37N3O2/c1-5-6-7-8-14-27-15-18-12-13-19(16-28)25-24(29)23(17(2)3)26(4)20-10-9-11-21(27)22(18)20/h9-11,15,17,19,23,28H,5-8,12-14,16H2,1-4H3,(H,25,29)/t19-,23-/m0/s1
InChIKeyMVPSDKPPZLPMBB-CVDCTZTESA-N
MW399.58 g/mol
LogP4.11
Rot. Bonds7

About (3S,6S)-11-hexyl-6-(hydroxymethyl)-2-methyl-3-propan-2-yl-2,5,11-triazatricyclo[7.6.1.012,16]hexadeca-1(15),9,12(16),13-tetraen-4-one

(3S,6S)-11-hexyl-6-(hydroxymethyl)-2-methyl-3-propan-2-yl-2,5,11-triazatricyclo[7.6.1.012,16]hexadeca-1(15),9,12(16),13-tetraen-4-one (PubChem CID 24742033) has the molecular formula C24H37N3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is (3S,6S)-11-hexyl-6-(hydroxymethyl)-2-methyl-3-propan-2-yl-2,5,11-triazatricyclo[7.6.1.012,16]hexadeca-1(15),9,12(16),13-tetraen-4-one.

Molecular Properties

Compound Name(3S,6S)-11-hexyl-6-(hydroxymethyl)-2-methyl-3-propan-2-yl-2,5,11-triazatricyclo[7.6.1.012,16]hexadeca-1(15),9,12(16),13-tetraen-4-one
PubChem CID24742033
Molecular FormulaC24H37N3O2
Molecular Weight399.58 g/mol
Exact Mass399.29
IUPAC Name(3S,6S)-11-hexyl-6-(hydroxymethyl)-2-methyl-3-propan-2-yl-2,5,11-triazatricyclo[7.6.1.012,16]hexadeca-1(15),9,12(16),13-tetraen-4-one
SMILESCCCCCCn1cc2c3c(cccc31)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)CC2
InChIInChI=1S/C24H37N3O2/c1-5-6-7-8-14-27-15-18-12-13-19(16-28)25-24(29)23(17(2)3)26(4)20-10-9-11-21(27)22(18)20/h9-11,15,17,19,23,28H,5-8,12-14,16H2,1-4H3,(H,25,29)/t19-,23-/m0/s1
InChIKeyMVPSDKPPZLPMBB-CVDCTZTESA-N
XLogP4.11
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 54.11
H-Bond Donors ≤ 52
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 (3S,6S)-11-hexyl-6-(hydroxymethyl)-2-methyl-3-propan-2-yl-2,5,11-triazatricyclo[7.6.1.012,16]hexadeca-1(15),9,12(16),13-tetraen-4-one?
The IUPAC name of (3S,6S)-11-hexyl-6-(hydroxymethyl)-2-methyl-3-propan-2-yl-2,5,11-triazatricyclo[7.6.1.012,16]hexadeca-1(15),9,12(16),13-tetraen-4-one (CID 24742033) is (3S,6S)-11-hexyl-6-(hydroxymethyl)-2-methyl-3-propan-2-yl-2,5,11-triazatricyclo[7.6.1.012,16]hexadeca-1(15),9,12(16),13-tetraen-4-one.
What is the SMILES notation for (3S,6S)-11-hexyl-6-(hydroxymethyl)-2-methyl-3-propan-2-yl-2,5,11-triazatricyclo[7.6.1.012,16]hexadeca-1(15),9,12(16),13-tetraen-4-one?
The canonical SMILES for (3S,6S)-11-hexyl-6-(hydroxymethyl)-2-methyl-3-propan-2-yl-2,5,11-triazatricyclo[7.6.1.012,16]hexadeca-1(15),9,12(16),13-tetraen-4-one is CCCCCCn1cc2c3c(cccc31)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)CC2.
What is the InChIKey of (3S,6S)-11-hexyl-6-(hydroxymethyl)-2-methyl-3-propan-2-yl-2,5,11-triazatricyclo[7.6.1.012,16]hexadeca-1(15),9,12(16),13-tetraen-4-one?
The InChIKey is MVPSDKPPZLPMBB-CVDCTZTESA-N. The full InChI is InChI=1S/C24H37N3O2/c1-5-6-7-8-14-27-15-18-12-13-19(16-28)25-24(29)23(17(2)3)26(4)20-10-9-11-21(27)22(18)20/h9-11,15,17,19,23,28H,5-8,12-14,16H2,1-4H3,(H,25,29)/t19-,23-/m0/s1.
What are the key properties of (3S,6S)-11-hexyl-6-(hydroxymethyl)-2-methyl-3-propan-2-yl-2,5,11-triazatricyclo[7.6.1.012,16]hexadeca-1(15),9,12(16),13-tetraen-4-one?
(3S,6S)-11-hexyl-6-(hydroxymethyl)-2-methyl-3-propan-2-yl-2,5,11-triazatricyclo[7.6.1.012,16]hexadeca-1(15),9,12(16),13-tetraen-4-one has a molecular weight of 399.58 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-11-hexyl-6-(hydroxymethyl)-2-methyl-3-propan-2-yl-2,5,11-triazatricyclo[7.6.1.012,16]hexadeca-1(15),9,12(16),13-tetraen-4-one is sourced from PubChem (CID 24742033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).