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

C19H18ClN5O — CID 139357336

IUPAC5-chloro-N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide
SMILESCN(C)CCNC(=O)c1cc2cc3cc(Cl)ccc3nc2n2ccnc12
InChIInChI=1S/C19H18ClN5O/c1-24(2)7-5-22-19(26)15-11-13-9-12-10-14(20)3-4-16(12)23-17(13)25-8-6-21-18(15)25/h3-4,6,8-11H,5,7H2,1-2H3,(H,22,26)
InChIKeyNSNVCQBFKCWQRG-UHFFFAOYSA-N
MW367.84 g/mol
LogP2.98
Rot. Bonds4

About 5-chloro-N-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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 139357336) has the molecular formula C19H18ClN5O and a molecular weight of 367.84 g/mol. Its IUPAC name is 5-chloro-N-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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 CID139357336
Molecular FormulaC19H18ClN5O
Molecular Weight367.84 g/mol
Exact Mass367.12
IUPAC Name5-chloro-N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide
SMILESCN(C)CCNC(=O)c1cc2cc3cc(Cl)ccc3nc2n2ccnc12
InChIInChI=1S/C19H18ClN5O/c1-24(2)7-5-22-19(26)15-11-13-9-12-10-14(20)3-4-16(12)23-17(13)25-8-6-21-18(15)25/h3-4,6,8-11H,5,7H2,1-2H3,(H,22,26)
InChIKeyNSNVCQBFKCWQRG-UHFFFAOYSA-N
XLogP2.98
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaene-16-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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 139357336) is 5-chloro-N-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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 CN(C)CCNC(=O)c1cc2cc3cc(Cl)ccc3nc2n2ccnc12.
What is the InChIKey of 5-chloro-N-[2-(dimethylamino)ethyl]-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 NSNVCQBFKCWQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O/c1-24(2)7-5-22-19(26)15-11-13-9-12-10-14(20)3-4-16(12)23-17(13)25-8-6-21-18(15)25/h3-4,6,8-11H,5,7H2,1-2H3,(H,22,26).
What are the key properties of 5-chloro-N-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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 367.84 g/mol, XLogP of 2.98, 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-(dimethylamino)ethyl]-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 139357336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).