(1S,17S,19S)-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaene

C24H27NO — CID 91460986

IUPAC(1S,17S,19S)-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaene
SMILESC1=Cc2cccc(c2)-c2ccccc2[C@@H]2C[C@H](C[C@@H]3CCCCN32)OC1
InChIInChI=1S/C24H27NO/c1-2-12-23-22(11-1)19-9-5-7-18(15-19)8-6-14-26-21-16-20-10-3-4-13-25(20)24(23)17-21/h1-2,5-9,11-12,15,20-21,24H,3-4,10,13-14,16-17H2/t20-,21-,24-/m0/s1
InChIKeyMTRZJAQTFNGSJM-HFMPRLQTSA-N
MW345.49 g/mol
LogP5.45
Rot. Bonds

About (1S,17S,19S)-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaene

(1S,17S,19S)-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaene (PubChem CID 91460986) has the molecular formula C24H27NO and a molecular weight of 345.49 g/mol. Its IUPAC name is (1S,17S,19S)-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaene.

Molecular Properties

Compound Name(1S,17S,19S)-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaene
PubChem CID91460986
Molecular FormulaC24H27NO
Molecular Weight345.49 g/mol
Exact Mass345.21
IUPAC Name(1S,17S,19S)-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaene
SMILESC1=Cc2cccc(c2)-c2ccccc2[C@@H]2C[C@H](C[C@@H]3CCCCN32)OC1
InChIInChI=1S/C24H27NO/c1-2-12-23-22(11-1)19-9-5-7-18(15-19)8-6-14-26-21-16-20-10-3-4-13-25(20)24(23)17-21/h1-2,5-9,11-12,15,20-21,24H,3-4,10,13-14,16-17H2/t20-,21-,24-/m0/s1
InChIKeyMTRZJAQTFNGSJM-HFMPRLQTSA-N
XLogP5.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.49
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,17S,19S)-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,17S,19S)-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaene?
The IUPAC name of (1S,17S,19S)-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaene (CID 91460986) is (1S,17S,19S)-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaene.
What is the SMILES notation for (1S,17S,19S)-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaene?
The canonical SMILES for (1S,17S,19S)-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaene is C1=Cc2cccc(c2)-c2ccccc2[C@@H]2C[C@H](C[C@@H]3CCCCN32)OC1.
What is the InChIKey of (1S,17S,19S)-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaene?
The InChIKey is MTRZJAQTFNGSJM-HFMPRLQTSA-N. The full InChI is InChI=1S/C24H27NO/c1-2-12-23-22(11-1)19-9-5-7-18(15-19)8-6-14-26-21-16-20-10-3-4-13-25(20)24(23)17-21/h1-2,5-9,11-12,15,20-21,24H,3-4,10,13-14,16-17H2/t20-,21-,24-/m0/s1.
What are the key properties of (1S,17S,19S)-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaene?
(1S,17S,19S)-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaene has a molecular weight of 345.49 g/mol, XLogP of 5.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,17S,19S)-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaene is sourced from PubChem (CID 91460986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).