4-[3-[2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),4,6,13(21),14,16,18-heptaen-12-yl]propyl]morpholine

C37H46N6O — CID 155041731

IUPAC4-[3-[2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),4,6,13(21),14,16,18-heptaen-12-yl]propyl]morpholine
SMILESCN1CCN(c2ccc(C3=CC=C4N5CCCN(CCCN6CCOCC6)c6c5c(nc5ccccc65)C4(C)C3)cc2)CC1
InChIInChI=1S/C37H46N6O/c1-37-27-29(28-9-12-30(13-10-28)41-21-19-39(2)20-22-41)11-14-33(37)43-18-6-17-42(16-5-15-40-23-25-44-26-24-40)34-31-7-3-4-8-32(31)38-36(37)35(34)43/h3-4,7-14H,5-6,15-27H2,1-2H3
InChIKeyYBZJOBNVTYNABG-UHFFFAOYSA-N
MW590.82 g/mol
LogP5.37
Rot. Bonds6

About 4-[3-[2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),4,6,13(21),14,16,18-heptaen-12-yl]propyl]morpholine

4-[3-[2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),4,6,13(21),14,16,18-heptaen-12-yl]propyl]morpholine (PubChem CID 155041731) has the molecular formula C37H46N6O and a molecular weight of 590.82 g/mol. Its IUPAC name is 4-[3-[2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),4,6,13(21),14,16,18-heptaen-12-yl]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),4,6,13(21),14,16,18-heptaen-12-yl]propyl]morpholine
PubChem CID155041731
Molecular FormulaC37H46N6O
Molecular Weight590.82 g/mol
Exact Mass590.37
IUPAC Name4-[3-[2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),4,6,13(21),14,16,18-heptaen-12-yl]propyl]morpholine
SMILESCN1CCN(c2ccc(C3=CC=C4N5CCCN(CCCN6CCOCC6)c6c5c(nc5ccccc65)C4(C)C3)cc2)CC1
InChIInChI=1S/C37H46N6O/c1-37-27-29(28-9-12-30(13-10-28)41-21-19-39(2)20-22-41)11-14-33(37)43-18-6-17-42(16-5-15-40-23-25-44-26-24-40)34-31-7-3-4-8-32(31)38-36(37)35(34)43/h3-4,7-14H,5-6,15-27H2,1-2H3
InChIKeyYBZJOBNVTYNABG-UHFFFAOYSA-N
XLogP5.37
TPSA38.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.82
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze 4-[3-[2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),4,6,13(21),14,16,18-heptaen-12-yl]propyl]morpholine with MolForge

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Related Compounds

4-[3-(8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),2,4,6,13(21),14,16,18-octaen-12-yl)propyl]morpholine
CID 154667498
3-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)quinolin-4-amine
CID 25204039
4-[3-[4-ethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]propyl]morpholine
CID 54760478
4-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]morpholine
CID 170869835
2-[4-(4-methylpiperazin-1-yl)phenyl]-6-phenylquinolin-4-amine
CID 91408715
2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)-1,5-naphthyridin-4-amine
CID 25204041
2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3H-quinazolin-4-one
CID 168553083
4-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-pyrrolidin-1-ylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 118721662
2-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-pyrrolidin-1-ylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 54760105
4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]quinoline;hydrochloride
CID 42887250
N-(9-morpholin-4-ylnonyl)-1,2,3,4-tetrahydroacridin-9-amine
CID 54768920
6,7-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(4-morpholin-4-ylbutyl)pteridin-4-amine
CID 71479252

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),4,6,13(21),14,16,18-heptaen-12-yl]propyl]morpholine?
The IUPAC name of 4-[3-[2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),4,6,13(21),14,16,18-heptaen-12-yl]propyl]morpholine (CID 155041731) is 4-[3-[2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),4,6,13(21),14,16,18-heptaen-12-yl]propyl]morpholine.
What is the SMILES notation for 4-[3-[2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),4,6,13(21),14,16,18-heptaen-12-yl]propyl]morpholine?
The canonical SMILES for 4-[3-[2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),4,6,13(21),14,16,18-heptaen-12-yl]propyl]morpholine is CN1CCN(c2ccc(C3=CC=C4N5CCCN(CCCN6CCOCC6)c6c5c(nc5ccccc65)C4(C)C3)cc2)CC1.
What is the InChIKey of 4-[3-[2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),4,6,13(21),14,16,18-heptaen-12-yl]propyl]morpholine?
The InChIKey is YBZJOBNVTYNABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N6O/c1-37-27-29(28-9-12-30(13-10-28)41-21-19-39(2)20-22-41)11-14-33(37)43-18-6-17-42(16-5-15-40-23-25-44-26-24-40)34-31-7-3-4-8-32(31)38-36(37)35(34)43/h3-4,7-14H,5-6,15-27H2,1-2H3.
What are the key properties of 4-[3-[2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),4,6,13(21),14,16,18-heptaen-12-yl]propyl]morpholine?
4-[3-[2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),4,6,13(21),14,16,18-heptaen-12-yl]propyl]morpholine has a molecular weight of 590.82 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),4,6,13(21),14,16,18-heptaen-12-yl]propyl]morpholine is sourced from PubChem (CID 155041731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).