(10S,13S)-5-hexyl-13-[(1S)-1-hydroxyethyl]-9-methyl-10-propan-2-yl-3-oxa-9,12-diazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

C24H36N2O3 — CID 10476129

IUPAC(10S,13S)-5-hexyl-13-[(1S)-1-hydroxyethyl]-9-methyl-10-propan-2-yl-3-oxa-9,12-diazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
SMILESCCCCCCc1ccc2c3c(coc13)C[C@@H]([C@H](C)O)NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C24H36N2O3/c1-6-7-8-9-10-17-11-12-20-21-18(14-29-23(17)21)13-19(16(4)27)25-24(28)22(15(2)3)26(20)5/h11-12,14-16,19,22,27H,6-10,13H2,1-5H3,(H,25,28)/t16-,19-,22-/m0/s1
InChIKeyUCFDLQKAGHRYLF-BPXKWBHBSA-N
MW400.56 g/mol
LogP4.44
Rot. Bonds7

About (10S,13S)-5-hexyl-13-[(1S)-1-hydroxyethyl]-9-methyl-10-propan-2-yl-3-oxa-9,12-diazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

(10S,13S)-5-hexyl-13-[(1S)-1-hydroxyethyl]-9-methyl-10-propan-2-yl-3-oxa-9,12-diazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one (PubChem CID 10476129) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is (10S,13S)-5-hexyl-13-[(1S)-1-hydroxyethyl]-9-methyl-10-propan-2-yl-3-oxa-9,12-diazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one.

Molecular Properties

Compound Name(10S,13S)-5-hexyl-13-[(1S)-1-hydroxyethyl]-9-methyl-10-propan-2-yl-3-oxa-9,12-diazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
PubChem CID10476129
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name(10S,13S)-5-hexyl-13-[(1S)-1-hydroxyethyl]-9-methyl-10-propan-2-yl-3-oxa-9,12-diazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
SMILESCCCCCCc1ccc2c3c(coc13)C[C@@H]([C@H](C)O)NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C24H36N2O3/c1-6-7-8-9-10-17-11-12-20-21-18(14-29-23(17)21)13-19(16(4)27)25-24(28)22(15(2)3)26(20)5/h11-12,14-16,19,22,27H,6-10,13H2,1-5H3,(H,25,28)/t16-,19-,22-/m0/s1
InChIKeyUCFDLQKAGHRYLF-BPXKWBHBSA-N
XLogP4.44
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.44
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 (10S,13S)-5-hexyl-13-[(1S)-1-hydroxyethyl]-9-methyl-10-propan-2-yl-3-oxa-9,12-diazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one?
The IUPAC name of (10S,13S)-5-hexyl-13-[(1S)-1-hydroxyethyl]-9-methyl-10-propan-2-yl-3-oxa-9,12-diazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one (CID 10476129) is (10S,13S)-5-hexyl-13-[(1S)-1-hydroxyethyl]-9-methyl-10-propan-2-yl-3-oxa-9,12-diazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one.
What is the SMILES notation for (10S,13S)-5-hexyl-13-[(1S)-1-hydroxyethyl]-9-methyl-10-propan-2-yl-3-oxa-9,12-diazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one?
The canonical SMILES for (10S,13S)-5-hexyl-13-[(1S)-1-hydroxyethyl]-9-methyl-10-propan-2-yl-3-oxa-9,12-diazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one is CCCCCCc1ccc2c3c(coc13)C[C@@H]([C@H](C)O)NC(=O)[C@H](C(C)C)N2C.
What is the InChIKey of (10S,13S)-5-hexyl-13-[(1S)-1-hydroxyethyl]-9-methyl-10-propan-2-yl-3-oxa-9,12-diazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one?
The InChIKey is UCFDLQKAGHRYLF-BPXKWBHBSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-6-7-8-9-10-17-11-12-20-21-18(14-29-23(17)21)13-19(16(4)27)25-24(28)22(15(2)3)26(20)5/h11-12,14-16,19,22,27H,6-10,13H2,1-5H3,(H,25,28)/t16-,19-,22-/m0/s1.
What are the key properties of (10S,13S)-5-hexyl-13-[(1S)-1-hydroxyethyl]-9-methyl-10-propan-2-yl-3-oxa-9,12-diazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one?
(10S,13S)-5-hexyl-13-[(1S)-1-hydroxyethyl]-9-methyl-10-propan-2-yl-3-oxa-9,12-diazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one has a molecular weight of 400.56 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S)-5-hexyl-13-[(1S)-1-hydroxyethyl]-9-methyl-10-propan-2-yl-3-oxa-9,12-diazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one is sourced from PubChem (CID 10476129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).