2-[(1S,5R,6S,9R,10R)-13-butoxy-4-(cyclopropylmethyl)-6-hydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]isoindole-1,3-dione

C32H36N2O5 — CID 89245861

IUPAC2-[(1S,5R,6S,9R,10R)-13-butoxy-4-(cyclopropylmethyl)-6-hydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]isoindole-1,3-dione
SMILESCCCCOc1ccc(C)c2c1O[C@H]1[C@H](N3C(=O)c4ccccc4C3=O)CC[C@@]3(O)[C@H]4C(C[C@]213)N4CC1CC1
InChIInChI=1S/C32H36N2O5/c1-3-4-15-38-24-12-9-18(2)25-26(24)39-28-22(34-29(35)20-7-5-6-8-21(20)30(34)36)13-14-32(37)27-23(16-31(25,28)32)33(27)17-19-10-11-19/h5-9,12,19,22-23,27-28,37H,3-4,10-11,13-17H2,1-2H3/t22-,23?,27-,28+,31+,32-,33?/m1/s1
InChIKeyKCUVCEWLKRZEPQ-QXCXUKCZSA-N
MW528.65 g/mol
LogP4.23
Rot. Bonds7

About 2-[(1S,5R,6S,9R,10R)-13-butoxy-4-(cyclopropylmethyl)-6-hydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]isoindole-1,3-dione

2-[(1S,5R,6S,9R,10R)-13-butoxy-4-(cyclopropylmethyl)-6-hydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]isoindole-1,3-dione (PubChem CID 89245861) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is 2-[(1S,5R,6S,9R,10R)-13-butoxy-4-(cyclopropylmethyl)-6-hydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S,5R,6S,9R,10R)-13-butoxy-4-(cyclopropylmethyl)-6-hydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]isoindole-1,3-dione
PubChem CID89245861
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Name2-[(1S,5R,6S,9R,10R)-13-butoxy-4-(cyclopropylmethyl)-6-hydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]isoindole-1,3-dione
SMILESCCCCOc1ccc(C)c2c1O[C@H]1[C@H](N3C(=O)c4ccccc4C3=O)CC[C@@]3(O)[C@H]4C(C[C@]213)N4CC1CC1
InChIInChI=1S/C32H36N2O5/c1-3-4-15-38-24-12-9-18(2)25-26(24)39-28-22(34-29(35)20-7-5-6-8-21(20)30(34)36)13-14-32(37)27-23(16-31(25,28)32)33(27)17-19-10-11-19/h5-9,12,19,22-23,27-28,37H,3-4,10-11,13-17H2,1-2H3/t22-,23?,27-,28+,31+,32-,33?/m1/s1
InChIKeyKCUVCEWLKRZEPQ-QXCXUKCZSA-N
XLogP4.23
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[(1S,5R,6S,9R,10R)-13-butoxy-4-(cyclopropylmethyl)-6-hydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R,6S,9R,10R)-13-butoxy-4-(cyclopropylmethyl)-6-hydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(1S,5R,6S,9R,10R)-13-butoxy-4-(cyclopropylmethyl)-6-hydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]isoindole-1,3-dione (CID 89245861) is 2-[(1S,5R,6S,9R,10R)-13-butoxy-4-(cyclopropylmethyl)-6-hydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S,5R,6S,9R,10R)-13-butoxy-4-(cyclopropylmethyl)-6-hydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1S,5R,6S,9R,10R)-13-butoxy-4-(cyclopropylmethyl)-6-hydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]isoindole-1,3-dione is CCCCOc1ccc(C)c2c1O[C@H]1[C@H](N3C(=O)c4ccccc4C3=O)CC[C@@]3(O)[C@H]4C(C[C@]213)N4CC1CC1.
What is the InChIKey of 2-[(1S,5R,6S,9R,10R)-13-butoxy-4-(cyclopropylmethyl)-6-hydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]isoindole-1,3-dione?
The InChIKey is KCUVCEWLKRZEPQ-QXCXUKCZSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-3-4-15-38-24-12-9-18(2)25-26(24)39-28-22(34-29(35)20-7-5-6-8-21(20)30(34)36)13-14-32(37)27-23(16-31(25,28)32)33(27)17-19-10-11-19/h5-9,12,19,22-23,27-28,37H,3-4,10-11,13-17H2,1-2H3/t22-,23?,27-,28+,31+,32-,33?/m1/s1.
What are the key properties of 2-[(1S,5R,6S,9R,10R)-13-butoxy-4-(cyclopropylmethyl)-6-hydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]isoindole-1,3-dione?
2-[(1S,5R,6S,9R,10R)-13-butoxy-4-(cyclopropylmethyl)-6-hydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]isoindole-1,3-dione has a molecular weight of 528.65 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R,6S,9R,10R)-13-butoxy-4-(cyclopropylmethyl)-6-hydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]isoindole-1,3-dione is sourced from PubChem (CID 89245861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).