23-(2-aminoethylamino)-11-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one

C25H32ClN7O2 — CID 167383057

IUPAC23-(2-aminoethylamino)-11-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one
SMILESCN1CCCCOc2ccc(Cl)cc2C(=O)N2CCCCC2c2cc3nc(NCCN)cc1n3n2
InChIInChI=1S/C25H32ClN7O2/c1-31-11-4-5-13-35-21-8-7-17(26)14-18(21)25(34)32-12-3-2-6-20(32)19-15-23-29-22(28-10-9-27)16-24(31)33(23)30-19/h7-8,14-16,20H,2-6,9-13,27H2,1H3,(H,28,29)
InChIKeyQPMYKTGZPKKGGX-UHFFFAOYSA-N
MW498.03 g/mol
LogP3.73
Rot. Bonds3

About 23-(2-aminoethylamino)-11-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one

23-(2-aminoethylamino)-11-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one (PubChem CID 167383057) has the molecular formula C25H32ClN7O2 and a molecular weight of 498.03 g/mol. Its IUPAC name is 23-(2-aminoethylamino)-11-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one.

Molecular Properties

Compound Name23-(2-aminoethylamino)-11-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one
PubChem CID167383057
Molecular FormulaC25H32ClN7O2
Molecular Weight498.03 g/mol
Exact Mass497.23
IUPAC Name23-(2-aminoethylamino)-11-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one
SMILESCN1CCCCOc2ccc(Cl)cc2C(=O)N2CCCCC2c2cc3nc(NCCN)cc1n3n2
InChIInChI=1S/C25H32ClN7O2/c1-31-11-4-5-13-35-21-8-7-17(26)14-18(21)25(34)32-12-3-2-6-20(32)19-15-23-29-22(28-10-9-27)16-24(31)33(23)30-19/h7-8,14-16,20H,2-6,9-13,27H2,1H3,(H,28,29)
InChIKeyQPMYKTGZPKKGGX-UHFFFAOYSA-N
XLogP3.73
TPSA101.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.03
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 23-(2-aminoethylamino)-11-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-(2-aminoethylamino)-11-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one?
The IUPAC name of 23-(2-aminoethylamino)-11-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one (CID 167383057) is 23-(2-aminoethylamino)-11-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one.
What is the SMILES notation for 23-(2-aminoethylamino)-11-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one?
The canonical SMILES for 23-(2-aminoethylamino)-11-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one is CN1CCCCOc2ccc(Cl)cc2C(=O)N2CCCCC2c2cc3nc(NCCN)cc1n3n2.
What is the InChIKey of 23-(2-aminoethylamino)-11-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one?
The InChIKey is QPMYKTGZPKKGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN7O2/c1-31-11-4-5-13-35-21-8-7-17(26)14-18(21)25(34)32-12-3-2-6-20(32)19-15-23-29-22(28-10-9-27)16-24(31)33(23)30-19/h7-8,14-16,20H,2-6,9-13,27H2,1H3,(H,28,29).
What are the key properties of 23-(2-aminoethylamino)-11-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one?
23-(2-aminoethylamino)-11-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one has a molecular weight of 498.03 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 23-(2-aminoethylamino)-11-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one is sourced from PubChem (CID 167383057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).