7-chloro-3-oxo-8-piperidin-1-yl-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile

C22H25ClN6O3 — CID 11385547

IUPAC7-chloro-3-oxo-8-piperidin-1-yl-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile
SMILESN#Cc1ncc2nc1OCCCCCOc1cc(N3CCCCC3)c(Cl)cc1NC(=O)N2
InChIInChI=1S/C22H25ClN6O3/c23-15-11-16-19(12-18(15)29-7-3-1-4-8-29)31-9-5-2-6-10-32-21-17(13-24)25-14-20(27-21)28-22(30)26-16/h11-12,14H,1-10H2,(H2,26,27,28,30)
InChIKeyPBPCMPGESUDIBV-UHFFFAOYSA-N
MW456.93 g/mol
LogP4.58
Rot. Bonds1

About 7-chloro-3-oxo-8-piperidin-1-yl-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile

7-chloro-3-oxo-8-piperidin-1-yl-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile (PubChem CID 11385547) has the molecular formula C22H25ClN6O3 and a molecular weight of 456.93 g/mol. Its IUPAC name is 7-chloro-3-oxo-8-piperidin-1-yl-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile.

Molecular Properties

Compound Name7-chloro-3-oxo-8-piperidin-1-yl-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile
PubChem CID11385547
Molecular FormulaC22H25ClN6O3
Molecular Weight456.93 g/mol
Exact Mass456.17
IUPAC Name7-chloro-3-oxo-8-piperidin-1-yl-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile
SMILESN#Cc1ncc2nc1OCCCCCOc1cc(N3CCCCC3)c(Cl)cc1NC(=O)N2
InChIInChI=1S/C22H25ClN6O3/c23-15-11-16-19(12-18(15)29-7-3-1-4-8-29)31-9-5-2-6-10-32-21-17(13-24)25-14-20(27-21)28-22(30)26-16/h11-12,14H,1-10H2,(H2,26,27,28,30)
InChIKeyPBPCMPGESUDIBV-UHFFFAOYSA-N
XLogP4.58
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

18-Chloro-11,12,13,14-tetrahydro-1H,10H-8,4-(azeno)-9,15,1,3,6-benzodioxatriazacycloheptadecin-2-one
CID 11348631
7-Chloro-8-[2-(dimethylamino)ethoxy]-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile
CID 11305731
N-{7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5(10),6,8,18(22),19-hexaen-8-yl}-2-(dimethylamino)acetamide
CID 11442872
8-(3-Aminopropoxy)-7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile
CID 16125023
18-Chloro-2-Oxo-17-[(Pyridin-4-Ylmethyl)amino]-2,3,11,12,13,14-Hexahydro-1h,10h-4,8-(Azeno)-9,15,1,3,6-Benzodioxatriazacycloheptadecine-7-Carbonitrile
CID 11329100
3-{5-Chloro-2-[(1-methylpiperidin-4-yl)oxy]phenyl}-1-(5-cyanopyrazin-2-yl)urea
CID 11338178
3-(5-Chloro-2-{[1-(dimethylamino)propan-2-yl]oxy}phenyl)-1-(5-cyanopyrazin-2-yl)urea
CID 11417488
7-Chloro-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile
CID 11428760
3-(5-Chloro-2-methoxyphenyl)-1-(6-{[1-(dimethylamino)propan-2-yl]oxy}pyrazin-2-yl)urea
CID 16124959
Pmid17935989C25
CID 44444843
3-[5-Chloro-2-(oxolan-3-yloxy)phenyl]-1-(5-cyanopyrazin-2-yl)urea
CID 11187517
7-Chloro-8-(dimethylamino)-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile
CID 11200878

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-oxo-8-piperidin-1-yl-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile?
The IUPAC name of 7-chloro-3-oxo-8-piperidin-1-yl-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile (CID 11385547) is 7-chloro-3-oxo-8-piperidin-1-yl-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile.
What is the SMILES notation for 7-chloro-3-oxo-8-piperidin-1-yl-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile?
The canonical SMILES for 7-chloro-3-oxo-8-piperidin-1-yl-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile is N#Cc1ncc2nc1OCCCCCOc1cc(N3CCCCC3)c(Cl)cc1NC(=O)N2.
What is the InChIKey of 7-chloro-3-oxo-8-piperidin-1-yl-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile?
The InChIKey is PBPCMPGESUDIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O3/c23-15-11-16-19(12-18(15)29-7-3-1-4-8-29)31-9-5-2-6-10-32-21-17(13-24)25-14-20(27-21)28-22(30)26-16/h11-12,14H,1-10H2,(H2,26,27,28,30).
What are the key properties of 7-chloro-3-oxo-8-piperidin-1-yl-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile?
7-chloro-3-oxo-8-piperidin-1-yl-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile has a molecular weight of 456.93 g/mol, XLogP of 4.58, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-oxo-8-piperidin-1-yl-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile is sourced from PubChem (CID 11385547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).