12-methyl-5-(methylamino)-10-(2-pyrrolidin-1-ylethylamino)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaen-9-one

C26H28N6O — CID 146563599

IUPAC12-methyl-5-(methylamino)-10-(2-pyrrolidin-1-ylethylamino)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaen-9-one
SMILESCNc1ccc2c(=O)c(NCCN3CCCC3)c3n(C)c4cc5ccccc5cc4n3c2n1
InChIInChI=1S/C26H28N6O/c1-27-22-10-9-19-24(33)23(28-11-14-31-12-5-6-13-31)26-30(2)20-15-17-7-3-4-8-18(17)16-21(20)32(26)25(19)29-22/h3-4,7-10,15-16,28H,5-6,11-14H2,1-2H3,(H,27,29)
InChIKeyKESCCGHGCMMUGD-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.04
Rot. Bonds5

About 12-methyl-5-(methylamino)-10-(2-pyrrolidin-1-ylethylamino)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaen-9-one

12-methyl-5-(methylamino)-10-(2-pyrrolidin-1-ylethylamino)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaen-9-one (PubChem CID 146563599) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 12-methyl-5-(methylamino)-10-(2-pyrrolidin-1-ylethylamino)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaen-9-one.

Molecular Properties

Compound Name12-methyl-5-(methylamino)-10-(2-pyrrolidin-1-ylethylamino)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaen-9-one
PubChem CID146563599
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name12-methyl-5-(methylamino)-10-(2-pyrrolidin-1-ylethylamino)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaen-9-one
SMILESCNc1ccc2c(=O)c(NCCN3CCCC3)c3n(C)c4cc5ccccc5cc4n3c2n1
InChIInChI=1S/C26H28N6O/c1-27-22-10-9-19-24(33)23(28-11-14-31-12-5-6-13-31)26-30(2)20-15-17-7-3-4-8-18(17)16-21(20)32(26)25(19)29-22/h3-4,7-10,15-16,28H,5-6,11-14H2,1-2H3,(H,27,29)
InChIKeyKESCCGHGCMMUGD-UHFFFAOYSA-N
XLogP4.04
TPSA66.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 12-methyl-5-(methylamino)-10-(2-pyrrolidin-1-ylethylamino)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-5-(methylamino)-10-(2-pyrrolidin-1-ylethylamino)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaen-9-one?
The IUPAC name of 12-methyl-5-(methylamino)-10-(2-pyrrolidin-1-ylethylamino)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaen-9-one (CID 146563599) is 12-methyl-5-(methylamino)-10-(2-pyrrolidin-1-ylethylamino)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaen-9-one.
What is the SMILES notation for 12-methyl-5-(methylamino)-10-(2-pyrrolidin-1-ylethylamino)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaen-9-one?
The canonical SMILES for 12-methyl-5-(methylamino)-10-(2-pyrrolidin-1-ylethylamino)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaen-9-one is CNc1ccc2c(=O)c(NCCN3CCCC3)c3n(C)c4cc5ccccc5cc4n3c2n1.
What is the InChIKey of 12-methyl-5-(methylamino)-10-(2-pyrrolidin-1-ylethylamino)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaen-9-one?
The InChIKey is KESCCGHGCMMUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-27-22-10-9-19-24(33)23(28-11-14-31-12-5-6-13-31)26-30(2)20-15-17-7-3-4-8-18(17)16-21(20)32(26)25(19)29-22/h3-4,7-10,15-16,28H,5-6,11-14H2,1-2H3,(H,27,29).
What are the key properties of 12-methyl-5-(methylamino)-10-(2-pyrrolidin-1-ylethylamino)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaen-9-one?
12-methyl-5-(methylamino)-10-(2-pyrrolidin-1-ylethylamino)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaen-9-one has a molecular weight of 440.55 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-5-(methylamino)-10-(2-pyrrolidin-1-ylethylamino)-2,4,12-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,10,13,15,17,19-nonaen-9-one is sourced from PubChem (CID 146563599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).