15-methyl-4-oxo-16-[(propan-2-ylamino)methyl]-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-5-carboxylic acid;hydrochloride

C22H27ClN4O3 — CID 71282111

About 15-methyl-4-oxo-16-[(propan-2-ylamino)methyl]-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-5-carboxylic acid;hydrochloride

15-methyl-4-oxo-16-[(propan-2-ylamino)methyl]-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-5-carboxylic acid;hydrochloride (PubChem CID 71282111) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is 15-methyl-4-oxo-16-[(propan-2-ylamino)methyl]-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-5-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 15-methyl-4-oxo-16-[(propan-2-ylamino)methyl]-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-5-carboxylic acid;hydrochloride
• PubChem CID: 71282111
• Molecular Formula: C22H27ClN4O3
• Molecular Weight: 430.94 g/mol
• Exact Mass: 430.18
• IUPAC Name: 15-methyl-4-oxo-16-[(propan-2-ylamino)methyl]-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-5-carboxylic acid;hydrochloride
• SMILES: CC(C)NCc1cc2cc3c(cc2n1C)NCCCc1cc(C(=O)O)c(=O)[nH]c1-3.Cl
• InChI: InChI=1S/C22H26N4O3.ClH/c1-12(2)24-11-15-7-14-9-16-18(10-19(14)26(15)3)23-6-4-5-13-8-17(22(28)29)21(27)25-20(13)16;/h7-10,12,23-24H,4-6,11H2,1-3H3,(H,25,27)(H,28,29);1H
• InChIKey: CYJPQMFPPZSQMB-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 99.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.94
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 15-methyl-4-oxo-16-[(propan-2-ylamino)methyl]-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-5-carboxylic acid;hydrochloride?

The IUPAC name of 15-methyl-4-oxo-16-[(propan-2-ylamino)methyl]-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-5-carboxylic acid;hydrochloride (CID 71282111) is 15-methyl-4-oxo-16-[(propan-2-ylamino)methyl]-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-5-carboxylic acid;hydrochloride.

What is the SMILES notation for 15-methyl-4-oxo-16-[(propan-2-ylamino)methyl]-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-5-carboxylic acid;hydrochloride?

The canonical SMILES for 15-methyl-4-oxo-16-[(propan-2-ylamino)methyl]-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-5-carboxylic acid;hydrochloride is CC(C)NCc1cc2cc3c(cc2n1C)NCCCc1cc(C(=O)O)c(=O)[nH]c1-3.Cl.

What is the InChIKey of 15-methyl-4-oxo-16-[(propan-2-ylamino)methyl]-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-5-carboxylic acid;hydrochloride?

The InChIKey is CYJPQMFPPZSQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3.ClH/c1-12(2)24-11-15-7-14-9-16-18(10-19(14)26(15)3)23-6-4-5-13-8-17(22(28)29)21(27)25-20(13)16;/h7-10,12,23-24H,4-6,11H2,1-3H3,(H,25,27)(H,28,29);1H.

What are the key properties of 15-methyl-4-oxo-16-[(propan-2-ylamino)methyl]-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-5-carboxylic acid;hydrochloride?

15-methyl-4-oxo-16-[(propan-2-ylamino)methyl]-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-5-carboxylic acid;hydrochloride has a molecular weight of 430.94 g/mol, XLogP of 3.51, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-methyl-4-oxo-16-[(propan-2-ylamino)methyl]-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 71282111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).