(1R,12S)-20-[2-(dimethylamino)ethyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione

C23H24N2O6 — CID 45027831

IUPAC(1R,12S)-20-[2-(dimethylamino)ethyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione
SMILESCOc1cc2c(cc1OC)[C@@H]1C(=O)c3cc4c(cc3[C@@H]1N(CCN(C)C)C2=O)OCO4
InChIInChI=1S/C23H24N2O6/c1-24(2)5-6-25-21-13-8-18-19(31-11-30-18)9-14(13)22(26)20(21)12-7-16(28-3)17(29-4)10-15(12)23(25)27/h7-10,20-21H,5-6,11H2,1-4H3/t20-,21-/m0/s1
InChIKeyLBMSKFHTLSHNPT-SFTDATJTSA-N
MW424.45 g/mol
LogP2.47
Rot. Bonds5

About (1R,12S)-20-[2-(dimethylamino)ethyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione

(1R,12S)-20-[2-(dimethylamino)ethyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione (PubChem CID 45027831) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is (1R,12S)-20-[2-(dimethylamino)ethyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione.

Molecular Properties

Compound Name(1R,12S)-20-[2-(dimethylamino)ethyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione
PubChem CID45027831
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name(1R,12S)-20-[2-(dimethylamino)ethyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione
SMILESCOc1cc2c(cc1OC)[C@@H]1C(=O)c3cc4c(cc3[C@@H]1N(CCN(C)C)C2=O)OCO4
InChIInChI=1S/C23H24N2O6/c1-24(2)5-6-25-21-13-8-18-19(31-11-30-18)9-14(13)22(26)20(21)12-7-16(28-3)17(29-4)10-15(12)23(25)27/h7-10,20-21H,5-6,11H2,1-4H3/t20-,21-/m0/s1
InChIKeyLBMSKFHTLSHNPT-SFTDATJTSA-N
XLogP2.47
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,12S)-20-[2-(dimethylamino)ethyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12S)-20-[2-(dimethylamino)ethyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione?
The IUPAC name of (1R,12S)-20-[2-(dimethylamino)ethyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione (CID 45027831) is (1R,12S)-20-[2-(dimethylamino)ethyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione.
What is the SMILES notation for (1R,12S)-20-[2-(dimethylamino)ethyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione?
The canonical SMILES for (1R,12S)-20-[2-(dimethylamino)ethyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione is COc1cc2c(cc1OC)[C@@H]1C(=O)c3cc4c(cc3[C@@H]1N(CCN(C)C)C2=O)OCO4.
What is the InChIKey of (1R,12S)-20-[2-(dimethylamino)ethyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione?
The InChIKey is LBMSKFHTLSHNPT-SFTDATJTSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-24(2)5-6-25-21-13-8-18-19(31-11-30-18)9-14(13)22(26)20(21)12-7-16(28-3)17(29-4)10-15(12)23(25)27/h7-10,20-21H,5-6,11H2,1-4H3/t20-,21-/m0/s1.
What are the key properties of (1R,12S)-20-[2-(dimethylamino)ethyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione?
(1R,12S)-20-[2-(dimethylamino)ethyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione has a molecular weight of 424.45 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-20-[2-(dimethylamino)ethyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione is sourced from PubChem (CID 45027831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).