(11S)-20-methoxy-11-methyl-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene

C22H22N2O3 — CID 141353725

IUPAC(11S)-20-methoxy-11-methyl-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene
SMILESCOc1ccc2[nH]c3c(c2c1)CC1c2cc4c(cc2[C@H](C)CN1C3)OCO4
InChIInChI=1S/C22H22N2O3/c1-12-9-24-10-19-16(15-5-13(25-2)3-4-18(15)23-19)6-20(24)17-8-22-21(7-14(12)17)26-11-27-22/h3-5,7-8,12,20,23H,6,9-11H2,1-2H3/t12-,20?/m1/s1
InChIKeyZTRHQAQKYYQJJI-ZRIYNBNISA-N
MW362.43 g/mol
LogP4.12
Rot. Bonds1

About (11S)-20-methoxy-11-methyl-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene

(11S)-20-methoxy-11-methyl-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene (PubChem CID 141353725) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (11S)-20-methoxy-11-methyl-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene.

Molecular Properties

Compound Name(11S)-20-methoxy-11-methyl-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene
PubChem CID141353725
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(11S)-20-methoxy-11-methyl-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene
SMILESCOc1ccc2[nH]c3c(c2c1)CC1c2cc4c(cc2[C@H](C)CN1C3)OCO4
InChIInChI=1S/C22H22N2O3/c1-12-9-24-10-19-16(15-5-13(25-2)3-4-18(15)23-19)6-20(24)17-8-22-21(7-14(12)17)26-11-27-22/h3-5,7-8,12,20,23H,6,9-11H2,1-2H3/t12-,20?/m1/s1
InChIKeyZTRHQAQKYYQJJI-ZRIYNBNISA-N
XLogP4.12
TPSA46.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (11S)-20-methoxy-11-methyl-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-20-methoxy-11-methyl-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene?
The IUPAC name of (11S)-20-methoxy-11-methyl-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene (CID 141353725) is (11S)-20-methoxy-11-methyl-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene.
What is the SMILES notation for (11S)-20-methoxy-11-methyl-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene?
The canonical SMILES for (11S)-20-methoxy-11-methyl-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene is COc1ccc2[nH]c3c(c2c1)CC1c2cc4c(cc2[C@H](C)CN1C3)OCO4.
What is the InChIKey of (11S)-20-methoxy-11-methyl-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene?
The InChIKey is ZTRHQAQKYYQJJI-ZRIYNBNISA-N. The full InChI is InChI=1S/C22H22N2O3/c1-12-9-24-10-19-16(15-5-13(25-2)3-4-18(15)23-19)6-20(24)17-8-22-21(7-14(12)17)26-11-27-22/h3-5,7-8,12,20,23H,6,9-11H2,1-2H3/t12-,20?/m1/s1.
What are the key properties of (11S)-20-methoxy-11-methyl-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene?
(11S)-20-methoxy-11-methyl-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene has a molecular weight of 362.43 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-20-methoxy-11-methyl-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene is sourced from PubChem (CID 141353725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).