1-[4-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)piperidin-1-yl]-2-pyridin-2-yloxyethanone

C30H36N4O4 — CID 110071548

IUPAC1-[4-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)piperidin-1-yl]-2-pyridin-2-yloxyethanone
SMILESO=C(COc1ccccn1)N1CCC(N2CCCCCCOc3ccccc3Oc3ncccc3C2)CC1
InChIInChI=1S/C30H36N4O4/c35-29(23-37-28-13-5-6-16-31-28)33-19-14-25(15-20-33)34-18-7-1-2-8-21-36-26-11-3-4-12-27(26)38-30-24(22-34)10-9-17-32-30/h3-6,9-13,16-17,25H,1-2,7-8,14-15,18-23H2
InChIKeyPTDQXJRLCORUJO-UHFFFAOYSA-N
MW516.64 g/mol
LogP5.09
Rot. Bonds4

About 1-[4-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)piperidin-1-yl]-2-pyridin-2-yloxyethanone

1-[4-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)piperidin-1-yl]-2-pyridin-2-yloxyethanone (PubChem CID 110071548) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is 1-[4-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)piperidin-1-yl]-2-pyridin-2-yloxyethanone.

Molecular Properties

Compound Name1-[4-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)piperidin-1-yl]-2-pyridin-2-yloxyethanone
PubChem CID110071548
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC Name1-[4-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)piperidin-1-yl]-2-pyridin-2-yloxyethanone
SMILESO=C(COc1ccccn1)N1CCC(N2CCCCCCOc3ccccc3Oc3ncccc3C2)CC1
InChIInChI=1S/C30H36N4O4/c35-29(23-37-28-13-5-6-16-31-28)33-19-14-25(15-20-33)34-18-7-1-2-8-21-36-26-11-3-4-12-27(26)38-30-24(22-34)10-9-17-32-30/h3-6,9-13,16-17,25H,1-2,7-8,14-15,18-23H2
InChIKeyPTDQXJRLCORUJO-UHFFFAOYSA-N
XLogP5.09
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)piperidin-1-yl]-2-pyridin-2-yloxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[4-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)piperidin-1-yl]-2-oxoethoxy]acetic acid
CID 110071570
2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 110071108
1-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-3-(oxolan-2-yl)propan-1-one
CID 110069903
5-[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 110071982
N-(cyclopropylmethyl)-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)acetamide
CID 175654818
N-cyclopentyl-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)acetamide
CID 110071121
1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133067939
1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 133067997
4-(benzenesulfonyl)-1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)butan-1-one
CID 110065363
[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 110071971
(4-chlorophenyl)-[4-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)piperidin-1-yl]methanone
CID 110071969
2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl-(5-methylpyrazin-2-yl)methanone
CID 110071930

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)piperidin-1-yl]-2-pyridin-2-yloxyethanone?
The IUPAC name of 1-[4-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)piperidin-1-yl]-2-pyridin-2-yloxyethanone (CID 110071548) is 1-[4-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)piperidin-1-yl]-2-pyridin-2-yloxyethanone.
What is the SMILES notation for 1-[4-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)piperidin-1-yl]-2-pyridin-2-yloxyethanone?
The canonical SMILES for 1-[4-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)piperidin-1-yl]-2-pyridin-2-yloxyethanone is O=C(COc1ccccn1)N1CCC(N2CCCCCCOc3ccccc3Oc3ncccc3C2)CC1.
What is the InChIKey of 1-[4-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)piperidin-1-yl]-2-pyridin-2-yloxyethanone?
The InChIKey is PTDQXJRLCORUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4/c35-29(23-37-28-13-5-6-16-31-28)33-19-14-25(15-20-33)34-18-7-1-2-8-21-36-26-11-3-4-12-27(26)38-30-24(22-34)10-9-17-32-30/h3-6,9-13,16-17,25H,1-2,7-8,14-15,18-23H2.
What are the key properties of 1-[4-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)piperidin-1-yl]-2-pyridin-2-yloxyethanone?
1-[4-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)piperidin-1-yl]-2-pyridin-2-yloxyethanone has a molecular weight of 516.64 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)piperidin-1-yl]-2-pyridin-2-yloxyethanone is sourced from PubChem (CID 110071548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).