7-chloro-8-[3-(diethylamino)prop-1-ynyl]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile

C24H27ClN6O3 — CID 11397537

IUPAC7-chloro-8-[3-(diethylamino)prop-1-ynyl]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile
SMILESCCN(CC)CC#Cc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIInChI=1S/C24H27ClN6O3/c1-3-31(4-2)10-8-9-17-13-21-19(14-18(17)25)28-24(32)30-22-16-27-20(15-26)23(29-22)34-12-7-5-6-11-33-21/h13-14,16H,3-7,10-12H2,1-2H3,(H2,28,29,30,32)
InChIKeyVKWOOPXFKYQJIZ-UHFFFAOYSA-N
MW482.97 g/mol
LogP4.28
Rot. Bonds3

About 7-chloro-8-[3-(diethylamino)prop-1-ynyl]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile

7-chloro-8-[3-(diethylamino)prop-1-ynyl]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile (PubChem CID 11397537) has the molecular formula C24H27ClN6O3 and a molecular weight of 482.97 g/mol. Its IUPAC name is 7-chloro-8-[3-(diethylamino)prop-1-ynyl]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile.

Molecular Properties

Compound Name7-chloro-8-[3-(diethylamino)prop-1-ynyl]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile
PubChem CID11397537
Molecular FormulaC24H27ClN6O3
Molecular Weight482.97 g/mol
Exact Mass482.18
IUPAC Name7-chloro-8-[3-(diethylamino)prop-1-ynyl]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile
SMILESCCN(CC)CC#Cc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIInChI=1S/C24H27ClN6O3/c1-3-31(4-2)10-8-9-17-13-21-19(14-18(17)25)28-24(32)30-22-16-27-20(15-26)23(29-22)34-12-7-5-6-11-33-21/h13-14,16H,3-7,10-12H2,1-2H3,(H2,28,29,30,32)
InChIKeyVKWOOPXFKYQJIZ-UHFFFAOYSA-N
XLogP4.28
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-chloro-8-[3-(diethylamino)prop-1-ynyl]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-[3-(diethylamino)prop-1-ynyl]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile?
The IUPAC name of 7-chloro-8-[3-(diethylamino)prop-1-ynyl]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile (CID 11397537) is 7-chloro-8-[3-(diethylamino)prop-1-ynyl]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile.
What is the SMILES notation for 7-chloro-8-[3-(diethylamino)prop-1-ynyl]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile?
The canonical SMILES for 7-chloro-8-[3-(diethylamino)prop-1-ynyl]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile is CCN(CC)CC#Cc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2.
What is the InChIKey of 7-chloro-8-[3-(diethylamino)prop-1-ynyl]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile?
The InChIKey is VKWOOPXFKYQJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O3/c1-3-31(4-2)10-8-9-17-13-21-19(14-18(17)25)28-24(32)30-22-16-27-20(15-26)23(29-22)34-12-7-5-6-11-33-21/h13-14,16H,3-7,10-12H2,1-2H3,(H2,28,29,30,32).
What are the key properties of 7-chloro-8-[3-(diethylamino)prop-1-ynyl]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile?
7-chloro-8-[3-(diethylamino)prop-1-ynyl]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile has a molecular weight of 482.97 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-[3-(diethylamino)prop-1-ynyl]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile is sourced from PubChem (CID 11397537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).