10-[3-(2-hydroxyethylamino)propylamino]-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione

C28H27N3O3 — CID 11487831

IUPAC10-[3-(2-hydroxyethylamino)propylamino]-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
SMILESCc1cc(NCCCNCCO)c2c3c(c(-c4ccccc4)c(=O)[nH]c13)-c1ccccc1C2=O
InChIInChI=1S/C28H27N3O3/c1-17-16-21(30-13-7-12-29-14-15-32)24-25-23(19-10-5-6-11-20(19)27(24)33)22(28(34)31-26(17)25)18-8-3-2-4-9-18/h2-6,8-11,16,29-30,32H,7,12-15H2,1H3,(H,31,34)
InChIKeyPHYVWWOEQISHII-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.10
Rot. Bonds8

About 10-[3-(2-hydroxyethylamino)propylamino]-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione

10-[3-(2-hydroxyethylamino)propylamino]-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione (PubChem CID 11487831) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 10-[3-(2-hydroxyethylamino)propylamino]-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione.

Molecular Properties

Compound Name10-[3-(2-hydroxyethylamino)propylamino]-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
PubChem CID11487831
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name10-[3-(2-hydroxyethylamino)propylamino]-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
SMILESCc1cc(NCCCNCCO)c2c3c(c(-c4ccccc4)c(=O)[nH]c13)-c1ccccc1C2=O
InChIInChI=1S/C28H27N3O3/c1-17-16-21(30-13-7-12-29-14-15-32)24-25-23(19-10-5-6-11-20(19)27(24)33)22(28(34)31-26(17)25)18-8-3-2-4-9-18/h2-6,8-11,16,29-30,32H,7,12-15H2,1H3,(H,31,34)
InChIKeyPHYVWWOEQISHII-UHFFFAOYSA-N
XLogP4.10
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-hydroxyethylamino)ethylamino]-4-methylanthracene-9,10-dione;hydrochloride
CID 54609805
1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane
CID 171638845
ethyl 10-(4-chloroanilino)-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate
CID 5484964
10-[3-(dimethylamino)propylamino]-14-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
CID 163672709
12-(butylamino)-10-(2-hydroxyethylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 46257097
1,2-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
CID 56618724
3-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]-1,1-diphenylurea
CID 10624385
9-oxo-1,4-diphenylfluorene-3-carboxylic acid
CID 141295557
1-[2-(2-aminoethylamino)ethylamino]anthracene-9,10-dione;platinum(2+);dichloride
CID 3076422
10-(2-hydroxyethylamino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 6622675
2-(2-hydroxyethylamino)ethanol;1,2-xylene
CID 174810256
1-[3-(dimethylamino)propylamino]-6-methylanthracene-9,10-dione
CID 175308247

Frequently Asked Questions

What is the IUPAC name of 10-[3-(2-hydroxyethylamino)propylamino]-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
The IUPAC name of 10-[3-(2-hydroxyethylamino)propylamino]-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione (CID 11487831) is 10-[3-(2-hydroxyethylamino)propylamino]-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione.
What is the SMILES notation for 10-[3-(2-hydroxyethylamino)propylamino]-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
The canonical SMILES for 10-[3-(2-hydroxyethylamino)propylamino]-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione is Cc1cc(NCCCNCCO)c2c3c(c(-c4ccccc4)c(=O)[nH]c13)-c1ccccc1C2=O.
What is the InChIKey of 10-[3-(2-hydroxyethylamino)propylamino]-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
The InChIKey is PHYVWWOEQISHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-17-16-21(30-13-7-12-29-14-15-32)24-25-23(19-10-5-6-11-20(19)27(24)33)22(28(34)31-26(17)25)18-8-3-2-4-9-18/h2-6,8-11,16,29-30,32H,7,12-15H2,1H3,(H,31,34).
What are the key properties of 10-[3-(2-hydroxyethylamino)propylamino]-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
10-[3-(2-hydroxyethylamino)propylamino]-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione has a molecular weight of 453.54 g/mol, XLogP of 4.10, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(2-hydroxyethylamino)propylamino]-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione is sourced from PubChem (CID 11487831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).