5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide

C21H20ClN5O — CID 139357340

IUPAC5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide
SMILESO=C(NCCN1CCCC1)c1cc2cc3cc(Cl)ccc3nc2n2ccnc12
InChIInChI=1S/C21H20ClN5O/c22-16-3-4-18-14(12-16)11-15-13-17(20-23-6-10-27(20)19(15)25-18)21(28)24-5-9-26-7-1-2-8-26/h3-4,6,10-13H,1-2,5,7-9H2,(H,24,28)
InChIKeyNAWFEOOUWHWQHD-UHFFFAOYSA-N
MW393.88 g/mol
LogP3.51
Rot. Bonds4

About 5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide

5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide (PubChem CID 139357340) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is 5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide
PubChem CID139357340
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide
SMILESO=C(NCCN1CCCC1)c1cc2cc3cc(Cl)ccc3nc2n2ccnc12
InChIInChI=1S/C21H20ClN5O/c22-16-3-4-18-14(12-16)11-15-13-17(20-23-6-10-27(20)19(15)25-18)21(28)24-5-9-26-7-1-2-8-26/h3-4,6,10-13H,1-2,5,7-9H2,(H,24,28)
InChIKeyNAWFEOOUWHWQHD-UHFFFAOYSA-N
XLogP3.51
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide?
The IUPAC name of 5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide (CID 139357340) is 5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide.
What is the SMILES notation for 5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide?
The canonical SMILES for 5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide is O=C(NCCN1CCCC1)c1cc2cc3cc(Cl)ccc3nc2n2ccnc12.
What is the InChIKey of 5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide?
The InChIKey is NAWFEOOUWHWQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O/c22-16-3-4-18-14(12-16)11-15-13-17(20-23-6-10-27(20)19(15)25-18)21(28)24-5-9-26-7-1-2-8-26/h3-4,6,10-13H,1-2,5,7-9H2,(H,24,28).
What are the key properties of 5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide?
5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide has a molecular weight of 393.88 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-pyrrolidin-1-ylethyl)-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide is sourced from PubChem (CID 139357340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).