9-[(2S)-2,6-diaminohexanoyl]-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13,15,17-hexaene-8,10-dione;hydrochloride

C23H25ClN4O3 — CID 72707163

IUPAC9-[(2S)-2,6-diaminohexanoyl]-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13,15,17-hexaene-8,10-dione;hydrochloride
SMILESCl.NCCCC[C@H](N)C(=O)N1C(=O)c2c3c(c4[nH]c5ccccc5c4c2C1=O)CCC3
InChIInChI=1S/C23H24N4O3.ClH/c24-11-4-3-9-15(25)21(28)27-22(29)18-12-7-5-8-13(12)20-17(19(18)23(27)30)14-6-1-2-10-16(14)26-20;/h1-2,6,10,15,26H,3-5,7-9,11,24-25H2;1H/t15-;/m0./s1
InChIKeyOCJUSXCOLPXPKN-RSAXXLAASA-N
MW440.93 g/mol
LogP2.81
Rot. Bonds5

About 9-[(2S)-2,6-diaminohexanoyl]-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13,15,17-hexaene-8,10-dione;hydrochloride

9-[(2S)-2,6-diaminohexanoyl]-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13,15,17-hexaene-8,10-dione;hydrochloride (PubChem CID 72707163) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is 9-[(2S)-2,6-diaminohexanoyl]-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13,15,17-hexaene-8,10-dione;hydrochloride.

Molecular Properties

Compound Name9-[(2S)-2,6-diaminohexanoyl]-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13,15,17-hexaene-8,10-dione;hydrochloride
PubChem CID72707163
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name9-[(2S)-2,6-diaminohexanoyl]-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13,15,17-hexaene-8,10-dione;hydrochloride
SMILESCl.NCCCC[C@H](N)C(=O)N1C(=O)c2c3c(c4[nH]c5ccccc5c4c2C1=O)CCC3
InChIInChI=1S/C23H24N4O3.ClH/c24-11-4-3-9-15(25)21(28)27-22(29)18-12-7-5-8-13(12)20-17(19(18)23(27)30)14-6-1-2-10-16(14)26-20;/h1-2,6,10,15,26H,3-5,7-9,11,24-25H2;1H/t15-;/m0./s1
InChIKeyOCJUSXCOLPXPKN-RSAXXLAASA-N
XLogP2.81
TPSA122.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-[(2S)-2,6-diaminohexanoyl]-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13,15,17-hexaene-8,10-dione;hydrochloride with MolForge

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Related Compounds

19-(2,6-diaminohexanoyl)-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13,15,17-hexaene-8,10-dione
CID 10179362
cyclopentene;ethyl 12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-13-carboxylate
CID 142254258
(2R)-2,6-diamino-1-(1H-benzimidazol-2-yl)hexan-1-one
CID 173214158
3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione
CID 58434746
N-(2-aminoethyl)-4-(8,10-dioxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaen-15-yl)-4-oxobutanamide
CID 57390508
6-[(5R)-5,9-diamino-4-oxononyl]indeno[1,2-c]isoquinoline-5,11-dione;dihydrochloride
CID 90664576
14-methyl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione
CID 20765479
2-[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 18307866
4-[2-(dimethylamino)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene-3,5-dione
CID 11646133
14-hydroxy-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione
CID 24779966
N-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-13-yl)formamide
CID 5480816
6-[(4R)-4,8-diamino-3-oxooctyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 52947984

Frequently Asked Questions

What is the IUPAC name of 9-[(2S)-2,6-diaminohexanoyl]-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13,15,17-hexaene-8,10-dione;hydrochloride?
The IUPAC name of 9-[(2S)-2,6-diaminohexanoyl]-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13,15,17-hexaene-8,10-dione;hydrochloride (CID 72707163) is 9-[(2S)-2,6-diaminohexanoyl]-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13,15,17-hexaene-8,10-dione;hydrochloride.
What is the SMILES notation for 9-[(2S)-2,6-diaminohexanoyl]-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13,15,17-hexaene-8,10-dione;hydrochloride?
The canonical SMILES for 9-[(2S)-2,6-diaminohexanoyl]-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13,15,17-hexaene-8,10-dione;hydrochloride is Cl.NCCCC[C@H](N)C(=O)N1C(=O)c2c3c(c4[nH]c5ccccc5c4c2C1=O)CCC3.
What is the InChIKey of 9-[(2S)-2,6-diaminohexanoyl]-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13,15,17-hexaene-8,10-dione;hydrochloride?
The InChIKey is OCJUSXCOLPXPKN-RSAXXLAASA-N. The full InChI is InChI=1S/C23H24N4O3.ClH/c24-11-4-3-9-15(25)21(28)27-22(29)18-12-7-5-8-13(12)20-17(19(18)23(27)30)14-6-1-2-10-16(14)26-20;/h1-2,6,10,15,26H,3-5,7-9,11,24-25H2;1H/t15-;/m0./s1.
What are the key properties of 9-[(2S)-2,6-diaminohexanoyl]-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13,15,17-hexaene-8,10-dione;hydrochloride?
9-[(2S)-2,6-diaminohexanoyl]-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13,15,17-hexaene-8,10-dione;hydrochloride has a molecular weight of 440.93 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S)-2,6-diaminohexanoyl]-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13,15,17-hexaene-8,10-dione;hydrochloride is sourced from PubChem (CID 72707163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).