14-[[3-aminopropyl(methyl)amino]methyl]-5-methyl-10-methylidene-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-6-one

C28H32N4O2 — CID 165141219

IUPAC14-[[3-aminopropyl(methyl)amino]methyl]-5-methyl-10-methylidene-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-6-one
SMILESC=C1C2=C(C=C3c4nc5cc6c(cc5c(CN(C)CCCN)c4CN13)CCC6)C(C)C(=O)OC2
InChIInChI=1S/C28H32N4O2/c1-16-20-12-26-27-23(14-32(26)17(2)24(20)15-34-28(16)33)22(13-31(3)9-5-8-29)21-10-18-6-4-7-19(18)11-25(21)30-27/h10-12,16H,2,4-9,13-15,29H2,1,3H3
InChIKeyCUUXWUWETZMHCZ-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.68
Rot. Bonds5

About 14-[[3-aminopropyl(methyl)amino]methyl]-5-methyl-10-methylidene-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-6-one

14-[[3-aminopropyl(methyl)amino]methyl]-5-methyl-10-methylidene-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-6-one (PubChem CID 165141219) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 14-[[3-aminopropyl(methyl)amino]methyl]-5-methyl-10-methylidene-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-6-one.

Molecular Properties

Compound Name14-[[3-aminopropyl(methyl)amino]methyl]-5-methyl-10-methylidene-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-6-one
PubChem CID165141219
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name14-[[3-aminopropyl(methyl)amino]methyl]-5-methyl-10-methylidene-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-6-one
SMILESC=C1C2=C(C=C3c4nc5cc6c(cc5c(CN(C)CCCN)c4CN13)CCC6)C(C)C(=O)OC2
InChIInChI=1S/C28H32N4O2/c1-16-20-12-26-27-23(14-32(26)17(2)24(20)15-34-28(16)33)22(13-31(3)9-5-8-29)21-10-18-6-4-7-19(18)11-25(21)30-27/h10-12,16H,2,4-9,13-15,29H2,1,3H3
InChIKeyCUUXWUWETZMHCZ-UHFFFAOYSA-N
XLogP3.68
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 14-[[3-aminopropyl(methyl)amino]methyl]-5-methyl-10-methylidene-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[[3-aminopropyl(methyl)amino]methyl]-5-methyl-10-methylidene-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-6-one?
The IUPAC name of 14-[[3-aminopropyl(methyl)amino]methyl]-5-methyl-10-methylidene-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-6-one (CID 165141219) is 14-[[3-aminopropyl(methyl)amino]methyl]-5-methyl-10-methylidene-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-6-one.
What is the SMILES notation for 14-[[3-aminopropyl(methyl)amino]methyl]-5-methyl-10-methylidene-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-6-one?
The canonical SMILES for 14-[[3-aminopropyl(methyl)amino]methyl]-5-methyl-10-methylidene-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-6-one is C=C1C2=C(C=C3c4nc5cc6c(cc5c(CN(C)CCCN)c4CN13)CCC6)C(C)C(=O)OC2.
What is the InChIKey of 14-[[3-aminopropyl(methyl)amino]methyl]-5-methyl-10-methylidene-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-6-one?
The InChIKey is CUUXWUWETZMHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-16-20-12-26-27-23(14-32(26)17(2)24(20)15-34-28(16)33)22(13-31(3)9-5-8-29)21-10-18-6-4-7-19(18)11-25(21)30-27/h10-12,16H,2,4-9,13-15,29H2,1,3H3.
What are the key properties of 14-[[3-aminopropyl(methyl)amino]methyl]-5-methyl-10-methylidene-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-6-one?
14-[[3-aminopropyl(methyl)amino]methyl]-5-methyl-10-methylidene-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-6-one has a molecular weight of 456.59 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[[3-aminopropyl(methyl)amino]methyl]-5-methyl-10-methylidene-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-6-one is sourced from PubChem (CID 165141219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).