9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;hydrochloride

C22H24ClN3O5 — CID 53474107

IUPAC9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;hydrochloride
SMILESCOc1cc2c3c(n(CCCNCCO)c(=O)c2cc1OC)-c1ncccc1C3=O.Cl
InChIInChI=1S/C22H23N3O5.ClH/c1-29-16-11-14-15(12-17(16)30-2)22(28)25(9-4-6-23-8-10-26)20-18(14)21(27)13-5-3-7-24-19(13)20;/h3,5,7,11-12,23,26H,4,6,8-10H2,1-2H3;1H
InChIKeyJEWZSVSSLRFNIS-UHFFFAOYSA-N
MW445.90 g/mol
LogP2.02
Rot. Bonds8

About 9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;hydrochloride

9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;hydrochloride (PubChem CID 53474107) has the molecular formula C22H24ClN3O5 and a molecular weight of 445.90 g/mol. Its IUPAC name is 9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;hydrochloride.

Molecular Properties

Compound Name9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;hydrochloride
PubChem CID53474107
Molecular FormulaC22H24ClN3O5
Molecular Weight445.90 g/mol
Exact Mass445.14
IUPAC Name9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;hydrochloride
SMILESCOc1cc2c3c(n(CCCNCCO)c(=O)c2cc1OC)-c1ncccc1C3=O.Cl
InChIInChI=1S/C22H23N3O5.ClH/c1-29-16-11-14-15(12-17(16)30-2)22(28)25(9-4-6-23-8-10-26)20-18(14)21(27)13-5-3-7-24-19(13)20;/h3,5,7,11-12,23,26H,4,6,8-10H2,1-2H3;1H
InChIKeyJEWZSVSSLRFNIS-UHFFFAOYSA-N
XLogP2.02
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;hydrochloride with MolForge

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Related Compounds

9-(3-imidazol-1-ylpropyl)-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione
CID 53474021
20-[3-(4-aminobutylamino)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
CID 45027849
20-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
CID 11260161
6-(3-azidopropyl)-2,3,8,9-tetramethoxyindeno[1,2-c]isoquinoline-5,11-dione
CID 10599655
6-(3-imidazol-1-ylpropyl)-2,3-dimethoxy-8,9-bis(phenylmethoxy)indeno[1,2-c]isoquinoline-5,11-dione
CID 71541219
9-prop-2-enyl-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione
CID 53473938
4,5-dimethoxy-9,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione
CID 57325941
20-[3-(ethylamino)propyl]-15,16-dimethoxy-5,7-dioxa-3,20-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),8,13,15,17-hexaene-11,19-dione
CID 170568523
20-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
CID 172915109
8-[2-(dimethylamino)ethoxy]-6-[2-(dimethylamino)ethyl]-2,3-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione
CID 25015442
9-[2-(dimethylamino)ethoxy]-6-[2-(dimethylamino)ethyl]-2,3-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione
CID 24881823
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3,4,5-trimethoxybenzamide
CID 113082138

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;hydrochloride?
The IUPAC name of 9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;hydrochloride (CID 53474107) is 9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;hydrochloride.
What is the SMILES notation for 9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;hydrochloride?
The canonical SMILES for 9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;hydrochloride is COc1cc2c3c(n(CCCNCCO)c(=O)c2cc1OC)-c1ncccc1C3=O.Cl.
What is the InChIKey of 9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;hydrochloride?
The InChIKey is JEWZSVSSLRFNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5.ClH/c1-29-16-11-14-15(12-17(16)30-2)22(28)25(9-4-6-23-8-10-26)20-18(14)21(27)13-5-3-7-24-19(13)20;/h3,5,7,11-12,23,26H,4,6,8-10H2,1-2H3;1H.
What are the key properties of 9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;hydrochloride?
9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;hydrochloride has a molecular weight of 445.90 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2-hydroxyethylamino)propyl]-4,5-dimethoxy-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione;hydrochloride is sourced from PubChem (CID 53474107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).