19,19-dimethyl-21-oxa-14,18,25-triazahexacyclo[12.11.0.01,6.08,13.015,24.017,22]pentacosa-8(13),15,17,22,24-pentaene

C23H29N3O — CID 12024787

IUPAC19,19-dimethyl-21-oxa-14,18,25-triazahexacyclo[12.11.0.01,6.08,13.015,24.017,22]pentacosa-8(13),15,17,22,24-pentaene
SMILESCC1(C)COc2cc3c(cc2=N1)N1C2=C(CCCC2)CC2CCCCC21N=3
InChIInChI=1S/C23H29N3O/c1-22(2)14-27-21-13-17-20(12-18(21)24-22)26-19-9-4-3-7-15(19)11-16-8-5-6-10-23(16,26)25-17/h12-13,16H,3-11,14H2,1-2H3
InChIKeyUCPCUUMFTNBXGX-UHFFFAOYSA-N
MW363.51 g/mol
LogP4.04
Rot. Bonds

About 19,19-dimethyl-21-oxa-14,18,25-triazahexacyclo[12.11.0.01,6.08,13.015,24.017,22]pentacosa-8(13),15,17,22,24-pentaene

19,19-dimethyl-21-oxa-14,18,25-triazahexacyclo[12.11.0.01,6.08,13.015,24.017,22]pentacosa-8(13),15,17,22,24-pentaene (PubChem CID 12024787) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 19,19-dimethyl-21-oxa-14,18,25-triazahexacyclo[12.11.0.01,6.08,13.015,24.017,22]pentacosa-8(13),15,17,22,24-pentaene.

Molecular Properties

Compound Name19,19-dimethyl-21-oxa-14,18,25-triazahexacyclo[12.11.0.01,6.08,13.015,24.017,22]pentacosa-8(13),15,17,22,24-pentaene
PubChem CID12024787
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name19,19-dimethyl-21-oxa-14,18,25-triazahexacyclo[12.11.0.01,6.08,13.015,24.017,22]pentacosa-8(13),15,17,22,24-pentaene
SMILESCC1(C)COc2cc3c(cc2=N1)N1C2=C(CCCC2)CC2CCCCC21N=3
InChIInChI=1S/C23H29N3O/c1-22(2)14-27-21-13-17-20(12-18(21)24-22)26-19-9-4-3-7-15(19)11-16-8-5-6-10-23(16,26)25-17/h12-13,16H,3-11,14H2,1-2H3
InChIKeyUCPCUUMFTNBXGX-UHFFFAOYSA-N
XLogP4.04
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 19,19-dimethyl-21-oxa-14,18,25-triazahexacyclo[12.11.0.01,6.08,13.015,24.017,22]pentacosa-8(13),15,17,22,24-pentaene with MolForge

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Related Compounds

17-(dinitromethylidene)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraene
CID 3777516
(1S,6R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-one
CID 927529
(1S,6R)-N-cyclohexyl-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-imine
CID 6580318
[(1S,6S)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-ylidene]cyanamide
CID 7351100
[(1R,6R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-ylidene]cyanamide
CID 7351101
(1S,16S)-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one
CID 10957069
2-[(1R,6S,20R)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile
CID 98127997
(1S,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-2(7)-ene-4,11-dione
CID 10999830
2-(2-cyclohexylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 15880000
(1S,12S)-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadec-2(6)-ene-4,10-dione
CID 10377295
2,6,6,7-tetramethyl-10-methylidene-1-oxaspiro[4.5]decane
CID 154173726
3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 557031

Frequently Asked Questions

What is the IUPAC name of 19,19-dimethyl-21-oxa-14,18,25-triazahexacyclo[12.11.0.01,6.08,13.015,24.017,22]pentacosa-8(13),15,17,22,24-pentaene?
The IUPAC name of 19,19-dimethyl-21-oxa-14,18,25-triazahexacyclo[12.11.0.01,6.08,13.015,24.017,22]pentacosa-8(13),15,17,22,24-pentaene (CID 12024787) is 19,19-dimethyl-21-oxa-14,18,25-triazahexacyclo[12.11.0.01,6.08,13.015,24.017,22]pentacosa-8(13),15,17,22,24-pentaene.
What is the SMILES notation for 19,19-dimethyl-21-oxa-14,18,25-triazahexacyclo[12.11.0.01,6.08,13.015,24.017,22]pentacosa-8(13),15,17,22,24-pentaene?
The canonical SMILES for 19,19-dimethyl-21-oxa-14,18,25-triazahexacyclo[12.11.0.01,6.08,13.015,24.017,22]pentacosa-8(13),15,17,22,24-pentaene is CC1(C)COc2cc3c(cc2=N1)N1C2=C(CCCC2)CC2CCCCC21N=3.
What is the InChIKey of 19,19-dimethyl-21-oxa-14,18,25-triazahexacyclo[12.11.0.01,6.08,13.015,24.017,22]pentacosa-8(13),15,17,22,24-pentaene?
The InChIKey is UCPCUUMFTNBXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O/c1-22(2)14-27-21-13-17-20(12-18(21)24-22)26-19-9-4-3-7-15(19)11-16-8-5-6-10-23(16,26)25-17/h12-13,16H,3-11,14H2,1-2H3.
What are the key properties of 19,19-dimethyl-21-oxa-14,18,25-triazahexacyclo[12.11.0.01,6.08,13.015,24.017,22]pentacosa-8(13),15,17,22,24-pentaene?
19,19-dimethyl-21-oxa-14,18,25-triazahexacyclo[12.11.0.01,6.08,13.015,24.017,22]pentacosa-8(13),15,17,22,24-pentaene has a molecular weight of 363.51 g/mol, XLogP of 4.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19,19-dimethyl-21-oxa-14,18,25-triazahexacyclo[12.11.0.01,6.08,13.015,24.017,22]pentacosa-8(13),15,17,22,24-pentaene is sourced from PubChem (CID 12024787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).