16-[1-(2-pyrrolidin-1-ylethylamino)ethenyl]-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaen-11-one

C24H24N4O — CID 162763933

IUPAC16-[1-(2-pyrrolidin-1-ylethylamino)ethenyl]-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaen-11-one
SMILESC=C(NCCN1CCCC1)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIInChI=1S/C24H24N4O/c1-17(25-12-16-27-13-4-5-14-27)19-9-6-15-28-23(19)26-22-20-8-3-2-7-18(20)10-11-21(22)24(28)29/h2-3,6-11,15,25H,1,4-5,12-14,16H2
InChIKeyWYAHJBWXGQDYIO-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.66
Rot. Bonds5

About 16-[1-(2-pyrrolidin-1-ylethylamino)ethenyl]-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaen-11-one

16-[1-(2-pyrrolidin-1-ylethylamino)ethenyl]-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaen-11-one (PubChem CID 162763933) has the molecular formula C24H24N4O and a molecular weight of 384.48 g/mol. Its IUPAC name is 16-[1-(2-pyrrolidin-1-ylethylamino)ethenyl]-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaen-11-one.

Molecular Properties

Compound Name16-[1-(2-pyrrolidin-1-ylethylamino)ethenyl]-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaen-11-one
PubChem CID162763933
Molecular FormulaC24H24N4O
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name16-[1-(2-pyrrolidin-1-ylethylamino)ethenyl]-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaen-11-one
SMILESC=C(NCCN1CCCC1)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIInChI=1S/C24H24N4O/c1-17(25-12-16-27-13-4-5-14-27)19-9-6-15-28-23(19)26-22-20-8-3-2-7-18(20)10-11-21(22)24(28)29/h2-3,6-11,15,25H,1,4-5,12-14,16H2
InChIKeyWYAHJBWXGQDYIO-UHFFFAOYSA-N
XLogP3.66
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-[1-(2-pyrrolidin-1-ylethylamino)ethenyl]-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaen-11-one with MolForge

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Related Compounds

11-oxo-N-[2-(4-oxopiperidin-1-yl)ethyl]-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide
CID 162763945
N-[2-(3,3-dimethylpyrrolidin-1-yl)ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide
CID 162763951
4-methyl-11-oxo-N-(2-pyrrolidin-1-ylethyl)pyrido[2,1-b]quinazoline-6-carboxamide
CID 162763930
N-(2-aminoethyl)-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide
CID 162763934
N-[(2S)-2-(dimethylamino)propyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide
CID 162763962
N-[(2R)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide
CID 169029714
N-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide
CID 162763935
9-methyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)pyrido[1,2-a]pyrimidine-3-carboxamide
CID 46364468
N-[2-(azepan-1-yl)ethyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 20886611
2-chloro-11-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrido[2,1-b]quinazoline-6-carboxamide
CID 3243133
7-cyclohexyl-6-imino-11-methyl-2-oxo-N-(2-piperidin-1-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 5018339
14,14-difluoro-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide
CID 162763917

Frequently Asked Questions

What is the IUPAC name of 16-[1-(2-pyrrolidin-1-ylethylamino)ethenyl]-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaen-11-one?
The IUPAC name of 16-[1-(2-pyrrolidin-1-ylethylamino)ethenyl]-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaen-11-one (CID 162763933) is 16-[1-(2-pyrrolidin-1-ylethylamino)ethenyl]-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaen-11-one.
What is the SMILES notation for 16-[1-(2-pyrrolidin-1-ylethylamino)ethenyl]-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaen-11-one?
The canonical SMILES for 16-[1-(2-pyrrolidin-1-ylethylamino)ethenyl]-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaen-11-one is C=C(NCCN1CCCC1)c1cccn2c(=O)c3ccc4ccccc4c3nc12.
What is the InChIKey of 16-[1-(2-pyrrolidin-1-ylethylamino)ethenyl]-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaen-11-one?
The InChIKey is WYAHJBWXGQDYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O/c1-17(25-12-16-27-13-4-5-14-27)19-9-6-15-28-23(19)26-22-20-8-3-2-7-18(20)10-11-21(22)24(28)29/h2-3,6-11,15,25H,1,4-5,12-14,16H2.
What are the key properties of 16-[1-(2-pyrrolidin-1-ylethylamino)ethenyl]-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaen-11-one?
16-[1-(2-pyrrolidin-1-ylethylamino)ethenyl]-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaen-11-one has a molecular weight of 384.48 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[1-(2-pyrrolidin-1-ylethylamino)ethenyl]-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaen-11-one is sourced from PubChem (CID 162763933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).