(1R,9R)-10-(3-phenylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one

C25H29NO2 — CID 90011042

IUPAC(1R,9R)-10-(3-phenylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
SMILESO=C1CCC2(OCCCc3ccccc3)[C@H]3Cc4ccccc4[C@@]2(CCN3)C1
InChIInChI=1S/C25H29NO2/c27-21-12-13-25(28-16-6-9-19-7-2-1-3-8-19)23-17-20-10-4-5-11-22(20)24(25,18-21)14-15-26-23/h1-5,7-8,10-11,23,26H,6,9,12-18H2/t23-,24-,25?/m1/s1
InChIKeyKIGJIMKPUOQIPB-AEAWWFNXSA-N
MW375.51 g/mol
LogP3.98
Rot. Bonds5

About (1R,9R)-10-(3-phenylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one

(1R,9R)-10-(3-phenylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one (PubChem CID 90011042) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is (1R,9R)-10-(3-phenylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one.

Molecular Properties

Compound Name(1R,9R)-10-(3-phenylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
PubChem CID90011042
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Name(1R,9R)-10-(3-phenylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
SMILESO=C1CCC2(OCCCc3ccccc3)[C@H]3Cc4ccccc4[C@@]2(CCN3)C1
InChIInChI=1S/C25H29NO2/c27-21-12-13-25(28-16-6-9-19-7-2-1-3-8-19)23-17-20-10-4-5-11-22(20)24(25,18-21)14-15-26-23/h1-5,7-8,10-11,23,26H,6,9,12-18H2/t23-,24-,25?/m1/s1
InChIKeyKIGJIMKPUOQIPB-AEAWWFNXSA-N
XLogP3.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,9R)-10-(3-phenylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The IUPAC name of (1R,9R)-10-(3-phenylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one (CID 90011042) is (1R,9R)-10-(3-phenylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one.
What is the SMILES notation for (1R,9R)-10-(3-phenylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The canonical SMILES for (1R,9R)-10-(3-phenylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one is O=C1CCC2(OCCCc3ccccc3)[C@H]3Cc4ccccc4[C@@]2(CCN3)C1.
What is the InChIKey of (1R,9R)-10-(3-phenylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The InChIKey is KIGJIMKPUOQIPB-AEAWWFNXSA-N. The full InChI is InChI=1S/C25H29NO2/c27-21-12-13-25(28-16-6-9-19-7-2-1-3-8-19)23-17-20-10-4-5-11-22(20)24(25,18-21)14-15-26-23/h1-5,7-8,10-11,23,26H,6,9,12-18H2/t23-,24-,25?/m1/s1.
What are the key properties of (1R,9R)-10-(3-phenylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
(1R,9R)-10-(3-phenylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one has a molecular weight of 375.51 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-10-(3-phenylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one is sourced from PubChem (CID 90011042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).