14-[2-[2-aminoethyl(methyl)amino]ethyl]-6-chloro-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one

C20H20ClN3O — CID 71034568

IUPAC14-[2-[2-aminoethyl(methyl)amino]ethyl]-6-chloro-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
SMILESCN(CCN)CCn1cc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIInChI=1S/C20H20ClN3O/c1-23(9-8-22)10-11-24-12-15-13-4-2-6-16(21)19(13)20(25)14-5-3-7-17(24)18(14)15/h2-7,12H,8-11,22H2,1H3
InChIKeyMKRCFPPIARBIGF-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.40
Rot. Bonds5

About 14-[2-[2-aminoethyl(methyl)amino]ethyl]-6-chloro-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one

14-[2-[2-aminoethyl(methyl)amino]ethyl]-6-chloro-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one (PubChem CID 71034568) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 14-[2-[2-aminoethyl(methyl)amino]ethyl]-6-chloro-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one.

Molecular Properties

Compound Name14-[2-[2-aminoethyl(methyl)amino]ethyl]-6-chloro-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
PubChem CID71034568
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name14-[2-[2-aminoethyl(methyl)amino]ethyl]-6-chloro-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
SMILESCN(CCN)CCn1cc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIInChI=1S/C20H20ClN3O/c1-23(9-8-22)10-11-24-12-15-13-4-2-6-16(21)19(13)20(25)14-5-3-7-17(24)18(14)15/h2-7,12H,8-11,22H2,1H3
InChIKeyMKRCFPPIARBIGF-UHFFFAOYSA-N
XLogP3.40
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 14-[2-[2-aminoethyl(methyl)amino]ethyl]-6-chloro-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[2-[2-aminoethyl(methyl)amino]ethyl]-6-chloro-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one?
The IUPAC name of 14-[2-[2-aminoethyl(methyl)amino]ethyl]-6-chloro-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one (CID 71034568) is 14-[2-[2-aminoethyl(methyl)amino]ethyl]-6-chloro-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one.
What is the SMILES notation for 14-[2-[2-aminoethyl(methyl)amino]ethyl]-6-chloro-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one?
The canonical SMILES for 14-[2-[2-aminoethyl(methyl)amino]ethyl]-6-chloro-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one is CN(CCN)CCn1cc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2.
What is the InChIKey of 14-[2-[2-aminoethyl(methyl)amino]ethyl]-6-chloro-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one?
The InChIKey is MKRCFPPIARBIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-23(9-8-22)10-11-24-12-15-13-4-2-6-16(21)19(13)20(25)14-5-3-7-17(24)18(14)15/h2-7,12H,8-11,22H2,1H3.
What are the key properties of 14-[2-[2-aminoethyl(methyl)amino]ethyl]-6-chloro-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one?
14-[2-[2-aminoethyl(methyl)amino]ethyl]-6-chloro-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one has a molecular weight of 353.85 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-[2-aminoethyl(methyl)amino]ethyl]-6-chloro-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one is sourced from PubChem (CID 71034568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).