15,18-dioxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide

C22H31N5O3 — CID 140809864

IUPAC15,18-dioxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
SMILESNC(=O)c1cn2c(cc1=O)C(=O)N1C3CCCCC3CN(CCN3CCCC3)C1C2
InChIInChI=1S/C22H31N5O3/c23-21(29)16-13-26-14-20-25(10-9-24-7-3-4-8-24)12-15-5-1-2-6-17(15)27(20)22(30)18(26)11-19(16)28/h11,13,15,17,20H,1-10,12,14H2,(H2,23,29)
InChIKeyVIGVMPJQAGIHLC-UHFFFAOYSA-N
MW413.52 g/mol
LogP0.70
Rot. Bonds4

About 15,18-dioxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide

15,18-dioxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide (PubChem CID 140809864) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 15,18-dioxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide.

Molecular Properties

Compound Name15,18-dioxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
PubChem CID140809864
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name15,18-dioxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
SMILESNC(=O)c1cn2c(cc1=O)C(=O)N1C3CCCCC3CN(CCN3CCCC3)C1C2
InChIInChI=1S/C22H31N5O3/c23-21(29)16-13-26-14-20-25(10-9-24-7-3-4-8-24)12-15-5-1-2-6-17(15)27(20)22(30)18(26)11-19(16)28/h11,13,15,17,20H,1-10,12,14H2,(H2,23,29)
InChIKeyVIGVMPJQAGIHLC-UHFFFAOYSA-N
XLogP0.70
TPSA91.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 15,18-dioxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,18-dioxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide?
The IUPAC name of 15,18-dioxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide (CID 140809864) is 15,18-dioxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide.
What is the SMILES notation for 15,18-dioxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide?
The canonical SMILES for 15,18-dioxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide is NC(=O)c1cn2c(cc1=O)C(=O)N1C3CCCCC3CN(CCN3CCCC3)C1C2.
What is the InChIKey of 15,18-dioxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide?
The InChIKey is VIGVMPJQAGIHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c23-21(29)16-13-26-14-20-25(10-9-24-7-3-4-8-24)12-15-5-1-2-6-17(15)27(20)22(30)18(26)11-19(16)28/h11,13,15,17,20H,1-10,12,14H2,(H2,23,29).
What are the key properties of 15,18-dioxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide?
15,18-dioxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15,18-dioxo-9-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide is sourced from PubChem (CID 140809864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).