5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl-(4-methylpiperazin-1-yl)methanone

C23H32N4O3 — CID 22164213

IUPAC5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)N2CCCC3CN4CCc5cc6c(cc5C4CC32)OCO6)CC1
InChIInChI=1S/C23H32N4O3/c1-24-7-9-25(10-8-24)23(28)27-5-2-3-17-14-26-6-4-16-11-21-22(30-15-29-21)12-18(16)20(26)13-19(17)27/h11-12,17,19-20H,2-10,13-15H2,1H3
InChIKeySMDVJHAMGPDIOW-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.17
Rot. Bonds

About 5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl-(4-methylpiperazin-1-yl)methanone

5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl-(4-methylpiperazin-1-yl)methanone (PubChem CID 22164213) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl-(4-methylpiperazin-1-yl)methanone
PubChem CID22164213
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)N2CCCC3CN4CCc5cc6c(cc5C4CC32)OCO6)CC1
InChIInChI=1S/C23H32N4O3/c1-24-7-9-25(10-8-24)23(28)27-5-2-3-17-14-26-6-4-16-11-21-22(30-15-29-21)12-18(16)20(26)13-19(17)27/h11-12,17,19-20H,2-10,13-15H2,1H3
InChIKeySMDVJHAMGPDIOW-UHFFFAOYSA-N
XLogP2.17
TPSA48.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

N,N-dimethyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxamide
CID 22164219
N-phenyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxamide
CID 22164259
bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene);sulfuric acid
CID 173361555
(1R,15R,20S)-N,N-dimethyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-sulfonamide;hydrochloride
CID 67871605
(1S,15S,20R)-19-(4-chloro-3-methylbutan-2-yl)sulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene
CID 67881423
3-[[(1S,15R,20S)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl]sulfonyl]-2-methylbutan-1-amine
CID 67881540
O-benzyl 5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carbothioate
CID 22166802
N-[4-[[(1S,15R,20S)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl]sulfonyl]butyl]methanesulfonamide
CID 67881620
(1S,15R,20S)-19-[3-(dimethylsulfamoylamino)propylsulfonyl]-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene
CID 67881517
(1S,16R,21S)-20-(3-chloropropylsulfonyl)-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene
CID 18652829
methyl (1S,15S,19S,20S)-18-oxo-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate
CID 11089613
2,3-dihydroxybutanedioate;bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13-aza-19-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene)
CID 67871320

Frequently Asked Questions

What is the IUPAC name of 5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of 5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl-(4-methylpiperazin-1-yl)methanone (CID 22164213) is 5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for 5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for 5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)N2CCCC3CN4CCc5cc6c(cc5C4CC32)OCO6)CC1.
What is the InChIKey of 5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl-(4-methylpiperazin-1-yl)methanone?
The InChIKey is SMDVJHAMGPDIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-24-7-9-25(10-8-24)23(28)27-5-2-3-17-14-26-6-4-16-11-21-22(30-15-29-21)12-18(16)20(26)13-19(17)27/h11-12,17,19-20H,2-10,13-15H2,1H3.
What are the key properties of 5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl-(4-methylpiperazin-1-yl)methanone?
5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl-(4-methylpiperazin-1-yl)methanone has a molecular weight of 412.53 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 22164213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).