(3S,8R)-9-(3-cyclopentylpropanoyl)-15-ethyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one

C28H42N2O3 — CID 155994391

IUPAC(3S,8R)-9-(3-cyclopentylpropanoyl)-15-ethyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one
SMILESCCN1CCCCCN(C(=O)CCC2CCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C28H42N2O3/c1-2-29-20-10-3-11-21-30(27(31)19-18-22-12-4-5-13-22)24-15-7-9-17-26(24)33-25-16-8-6-14-23(25)28(29)32/h6,8,14,16,22,24,26H,2-5,7,9-13,15,17-21H2,1H3/t24-,26+/m1/s1
InChIKeyQOCMQXMQVFIWEM-RSXGOPAZSA-N
MW454.66 g/mol
LogP5.82
Rot. Bonds4

About (3S,8R)-9-(3-cyclopentylpropanoyl)-15-ethyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one

(3S,8R)-9-(3-cyclopentylpropanoyl)-15-ethyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one (PubChem CID 155994391) has the molecular formula C28H42N2O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is (3S,8R)-9-(3-cyclopentylpropanoyl)-15-ethyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one.

Molecular Properties

Compound Name(3S,8R)-9-(3-cyclopentylpropanoyl)-15-ethyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one
PubChem CID155994391
Molecular FormulaC28H42N2O3
Molecular Weight454.66 g/mol
Exact Mass454.32
IUPAC Name(3S,8R)-9-(3-cyclopentylpropanoyl)-15-ethyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one
SMILESCCN1CCCCCN(C(=O)CCC2CCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C28H42N2O3/c1-2-29-20-10-3-11-21-30(27(31)19-18-22-12-4-5-13-22)24-15-7-9-17-26(24)33-25-16-8-6-14-23(25)28(29)32/h6,8,14,16,22,24,26H,2-5,7,9-13,15,17-21H2,1H3/t24-,26+/m1/s1
InChIKeyQOCMQXMQVFIWEM-RSXGOPAZSA-N
XLogP5.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,8R)-9-(3-cyclopentylpropanoyl)-15-ethyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8R)-9-(3-cyclopentylpropanoyl)-15-ethyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one?
The IUPAC name of (3S,8R)-9-(3-cyclopentylpropanoyl)-15-ethyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one (CID 155994391) is (3S,8R)-9-(3-cyclopentylpropanoyl)-15-ethyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one.
What is the SMILES notation for (3S,8R)-9-(3-cyclopentylpropanoyl)-15-ethyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one?
The canonical SMILES for (3S,8R)-9-(3-cyclopentylpropanoyl)-15-ethyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one is CCN1CCCCCN(C(=O)CCC2CCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O.
What is the InChIKey of (3S,8R)-9-(3-cyclopentylpropanoyl)-15-ethyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one?
The InChIKey is QOCMQXMQVFIWEM-RSXGOPAZSA-N. The full InChI is InChI=1S/C28H42N2O3/c1-2-29-20-10-3-11-21-30(27(31)19-18-22-12-4-5-13-22)24-15-7-9-17-26(24)33-25-16-8-6-14-23(25)28(29)32/h6,8,14,16,22,24,26H,2-5,7,9-13,15,17-21H2,1H3/t24-,26+/m1/s1.
What are the key properties of (3S,8R)-9-(3-cyclopentylpropanoyl)-15-ethyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one?
(3S,8R)-9-(3-cyclopentylpropanoyl)-15-ethyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one has a molecular weight of 454.66 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-9-(3-cyclopentylpropanoyl)-15-ethyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one is sourced from PubChem (CID 155994391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).