(1R,9R)-11-(cyclopropylmethyl)-4-methoxy-4-methyl-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),5-dien-15-one

C22H31NO2 — CID 118203287

IUPAC(1R,9R)-11-(cyclopropylmethyl)-4-methoxy-4-methyl-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),5-dien-15-one
SMILESCOC1(C)C=CC2=C(C1)[C@]13CCN(CC4CC4)C[C@]1(CCC(=O)C3)C2
InChIInChI=1S/C22H31NO2/c1-20(25-2)7-5-17-11-21-8-6-18(24)12-22(21,19(17)13-20)9-10-23(15-21)14-16-3-4-16/h5,7,16H,3-4,6,8-15H2,1-2H3/t20?,21-,22+/m0/s1
InChIKeyHELZDSKIVQTQCU-JTGIGXABSA-N
MW341.50 g/mol
LogP3.89
Rot. Bonds3

About (1R,9R)-11-(cyclopropylmethyl)-4-methoxy-4-methyl-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),5-dien-15-one

(1R,9R)-11-(cyclopropylmethyl)-4-methoxy-4-methyl-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),5-dien-15-one (PubChem CID 118203287) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is (1R,9R)-11-(cyclopropylmethyl)-4-methoxy-4-methyl-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),5-dien-15-one.

Molecular Properties

Compound Name(1R,9R)-11-(cyclopropylmethyl)-4-methoxy-4-methyl-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),5-dien-15-one
PubChem CID118203287
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name(1R,9R)-11-(cyclopropylmethyl)-4-methoxy-4-methyl-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),5-dien-15-one
SMILESCOC1(C)C=CC2=C(C1)[C@]13CCN(CC4CC4)C[C@]1(CCC(=O)C3)C2
InChIInChI=1S/C22H31NO2/c1-20(25-2)7-5-17-11-21-8-6-18(24)12-22(21,19(17)13-20)9-10-23(15-21)14-16-3-4-16/h5,7,16H,3-4,6,8-15H2,1-2H3/t20?,21-,22+/m0/s1
InChIKeyHELZDSKIVQTQCU-JTGIGXABSA-N
XLogP3.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-(cyclopropylmethyl)-4-methoxy-4-methyl-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),5-dien-15-one?
The IUPAC name of (1R,9R)-11-(cyclopropylmethyl)-4-methoxy-4-methyl-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),5-dien-15-one (CID 118203287) is (1R,9R)-11-(cyclopropylmethyl)-4-methoxy-4-methyl-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),5-dien-15-one.
What is the SMILES notation for (1R,9R)-11-(cyclopropylmethyl)-4-methoxy-4-methyl-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),5-dien-15-one?
The canonical SMILES for (1R,9R)-11-(cyclopropylmethyl)-4-methoxy-4-methyl-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),5-dien-15-one is COC1(C)C=CC2=C(C1)[C@]13CCN(CC4CC4)C[C@]1(CCC(=O)C3)C2.
What is the InChIKey of (1R,9R)-11-(cyclopropylmethyl)-4-methoxy-4-methyl-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),5-dien-15-one?
The InChIKey is HELZDSKIVQTQCU-JTGIGXABSA-N. The full InChI is InChI=1S/C22H31NO2/c1-20(25-2)7-5-17-11-21-8-6-18(24)12-22(21,19(17)13-20)9-10-23(15-21)14-16-3-4-16/h5,7,16H,3-4,6,8-15H2,1-2H3/t20?,21-,22+/m0/s1.
What are the key properties of (1R,9R)-11-(cyclopropylmethyl)-4-methoxy-4-methyl-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),5-dien-15-one?
(1R,9R)-11-(cyclopropylmethyl)-4-methoxy-4-methyl-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),5-dien-15-one has a molecular weight of 341.50 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-(cyclopropylmethyl)-4-methoxy-4-methyl-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),5-dien-15-one is sourced from PubChem (CID 118203287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).