14-[[bis(2-hydroxyethyl)amino]methyl]-10-methoxy-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one

C20H21N3O4 — CID 67751303

IUPAC14-[[bis(2-hydroxyethyl)amino]methyl]-10-methoxy-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one
SMILESCOc1ccc2c(CN(CCO)CCO)nn3c4ccccc4c(=O)c1c23
InChIInChI=1S/C20H21N3O4/c1-27-17-7-6-13-15(12-22(8-10-24)9-11-25)21-23-16-5-3-2-4-14(16)20(26)18(17)19(13)23/h2-7,24-25H,8-12H2,1H3
InChIKeyBBKRRTPPKMWTFQ-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.23
Rot. Bonds7

About 14-[[bis(2-hydroxyethyl)amino]methyl]-10-methoxy-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one

14-[[bis(2-hydroxyethyl)amino]methyl]-10-methoxy-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one (PubChem CID 67751303) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 14-[[bis(2-hydroxyethyl)amino]methyl]-10-methoxy-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one.

Molecular Properties

Compound Name14-[[bis(2-hydroxyethyl)amino]methyl]-10-methoxy-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one
PubChem CID67751303
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name14-[[bis(2-hydroxyethyl)amino]methyl]-10-methoxy-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one
SMILESCOc1ccc2c(CN(CCO)CCO)nn3c4ccccc4c(=O)c1c23
InChIInChI=1S/C20H21N3O4/c1-27-17-7-6-13-15(12-22(8-10-24)9-11-25)21-23-16-5-3-2-4-14(16)20(26)18(17)19(13)23/h2-7,24-25H,8-12H2,1H3
InChIKeyBBKRRTPPKMWTFQ-UHFFFAOYSA-N
XLogP1.23
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 14-[[bis(2-hydroxyethyl)amino]methyl]-10-methoxy-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[[bis(2-hydroxyethyl)amino]methyl]-10-methoxy-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one?
The IUPAC name of 14-[[bis(2-hydroxyethyl)amino]methyl]-10-methoxy-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one (CID 67751303) is 14-[[bis(2-hydroxyethyl)amino]methyl]-10-methoxy-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one.
What is the SMILES notation for 14-[[bis(2-hydroxyethyl)amino]methyl]-10-methoxy-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one?
The canonical SMILES for 14-[[bis(2-hydroxyethyl)amino]methyl]-10-methoxy-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one is COc1ccc2c(CN(CCO)CCO)nn3c4ccccc4c(=O)c1c23.
What is the InChIKey of 14-[[bis(2-hydroxyethyl)amino]methyl]-10-methoxy-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one?
The InChIKey is BBKRRTPPKMWTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-27-17-7-6-13-15(12-22(8-10-24)9-11-25)21-23-16-5-3-2-4-14(16)20(26)18(17)19(13)23/h2-7,24-25H,8-12H2,1H3.
What are the key properties of 14-[[bis(2-hydroxyethyl)amino]methyl]-10-methoxy-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one?
14-[[bis(2-hydroxyethyl)amino]methyl]-10-methoxy-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one has a molecular weight of 367.41 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[[bis(2-hydroxyethyl)amino]methyl]-10-methoxy-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one is sourced from PubChem (CID 67751303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).