[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-prop-2-enylcarbamic acid

C24H23N3O4 — CID 87507243

IUPAC[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-prop-2-enylcarbamic acid
SMILESC=CCN(C(=O)O)c1cccc2c3c4c(cccc4cc12)C(=O)N(CCN(C)C)C3=O
InChIInChI=1S/C24H23N3O4/c1-4-11-26(24(30)31)19-10-6-8-16-18(19)14-15-7-5-9-17-20(15)21(16)23(29)27(22(17)28)13-12-25(2)3/h4-10,14H,1,11-13H2,2-3H3,(H,30,31)
InChIKeyILBZPPFJORIJSS-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.82
Rot. Bonds6

About [15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-prop-2-enylcarbamic acid

[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-prop-2-enylcarbamic acid (PubChem CID 87507243) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is [15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-prop-2-enylcarbamic acid.

Molecular Properties

Compound Name[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-prop-2-enylcarbamic acid
PubChem CID87507243
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-prop-2-enylcarbamic acid
SMILESC=CCN(C(=O)O)c1cccc2c3c4c(cccc4cc12)C(=O)N(CCN(C)C)C3=O
InChIInChI=1S/C24H23N3O4/c1-4-11-26(24(30)31)19-10-6-8-16-18(19)14-15-7-5-9-17-20(15)21(16)23(29)27(22(17)28)13-12-25(2)3/h4-10,14H,1,11-13H2,2-3H3,(H,30,31)
InChIKeyILBZPPFJORIJSS-UHFFFAOYSA-N
XLogP3.82
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-prop-2-enylcarbamic acid?
The IUPAC name of [15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-prop-2-enylcarbamic acid (CID 87507243) is [15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-prop-2-enylcarbamic acid.
What is the SMILES notation for [15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-prop-2-enylcarbamic acid?
The canonical SMILES for [15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-prop-2-enylcarbamic acid is C=CCN(C(=O)O)c1cccc2c3c4c(cccc4cc12)C(=O)N(CCN(C)C)C3=O.
What is the InChIKey of [15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-prop-2-enylcarbamic acid?
The InChIKey is ILBZPPFJORIJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-4-11-26(24(30)31)19-10-6-8-16-18(19)14-15-7-5-9-17-20(15)21(16)23(29)27(22(17)28)13-12-25(2)3/h4-10,14H,1,11-13H2,2-3H3,(H,30,31).
What are the key properties of [15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-prop-2-enylcarbamic acid?
[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-prop-2-enylcarbamic acid has a molecular weight of 417.47 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-prop-2-enylcarbamic acid is sourced from PubChem (CID 87507243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).