25-(3-aminoazetidin-1-yl)-11,22-dimethyl-7,18,22,26,28,29-hexazapentacyclo[25.2.1.02,7.09,14.023,28]triaconta-1(29),9(14),10,12,23,25,27(30)-heptaene-8,17-dione

C29H38N8O2 — CID 154969896

IUPAC25-(3-aminoazetidin-1-yl)-11,22-dimethyl-7,18,22,26,28,29-hexazapentacyclo[25.2.1.02,7.09,14.023,28]triaconta-1(29),9(14),10,12,23,25,27(30)-heptaene-8,17-dione
SMILESCc1ccc2c(c1)C(=O)N1CCCCC1c1cc3nc(N4CC(N)C4)cc(n3n1)N(C)CCCNC(=O)CC2
InChIInChI=1S/C29H38N8O2/c1-19-7-8-20-9-10-27(38)31-11-5-12-34(2)28-16-25(35-17-21(30)18-35)32-26-15-23(33-37(26)28)24-6-3-4-13-36(24)29(39)22(20)14-19/h7-8,14-16,21,24H,3-6,9-13,17-18,30H2,1-2H3,(H,31,38)
InChIKeyUFSLRVIPYFHDLB-UHFFFAOYSA-N
MW530.68 g/mol
LogP2.44
Rot. Bonds1

About 25-(3-aminoazetidin-1-yl)-11,22-dimethyl-7,18,22,26,28,29-hexazapentacyclo[25.2.1.02,7.09,14.023,28]triaconta-1(29),9(14),10,12,23,25,27(30)-heptaene-8,17-dione

25-(3-aminoazetidin-1-yl)-11,22-dimethyl-7,18,22,26,28,29-hexazapentacyclo[25.2.1.02,7.09,14.023,28]triaconta-1(29),9(14),10,12,23,25,27(30)-heptaene-8,17-dione (PubChem CID 154969896) has the molecular formula C29H38N8O2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 25-(3-aminoazetidin-1-yl)-11,22-dimethyl-7,18,22,26,28,29-hexazapentacyclo[25.2.1.02,7.09,14.023,28]triaconta-1(29),9(14),10,12,23,25,27(30)-heptaene-8,17-dione.

Molecular Properties

Compound Name25-(3-aminoazetidin-1-yl)-11,22-dimethyl-7,18,22,26,28,29-hexazapentacyclo[25.2.1.02,7.09,14.023,28]triaconta-1(29),9(14),10,12,23,25,27(30)-heptaene-8,17-dione
PubChem CID154969896
Molecular FormulaC29H38N8O2
Molecular Weight530.68 g/mol
Exact Mass530.31
IUPAC Name25-(3-aminoazetidin-1-yl)-11,22-dimethyl-7,18,22,26,28,29-hexazapentacyclo[25.2.1.02,7.09,14.023,28]triaconta-1(29),9(14),10,12,23,25,27(30)-heptaene-8,17-dione
SMILESCc1ccc2c(c1)C(=O)N1CCCCC1c1cc3nc(N4CC(N)C4)cc(n3n1)N(C)CCCNC(=O)CC2
InChIInChI=1S/C29H38N8O2/c1-19-7-8-20-9-10-27(38)31-11-5-12-34(2)28-16-25(35-17-21(30)18-35)32-26-15-23(33-37(26)28)24-6-3-4-13-36(24)29(39)22(20)14-19/h7-8,14-16,21,24H,3-6,9-13,17-18,30H2,1-2H3,(H,31,38)
InChIKeyUFSLRVIPYFHDLB-UHFFFAOYSA-N
XLogP2.44
TPSA112.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.68
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 25-(3-aminoazetidin-1-yl)-11,22-dimethyl-7,18,22,26,28,29-hexazapentacyclo[25.2.1.02,7.09,14.023,28]triaconta-1(29),9(14),10,12,23,25,27(30)-heptaene-8,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25-(3-aminoazetidin-1-yl)-11,22-dimethyl-7,18,22,26,28,29-hexazapentacyclo[25.2.1.02,7.09,14.023,28]triaconta-1(29),9(14),10,12,23,25,27(30)-heptaene-8,17-dione?
The IUPAC name of 25-(3-aminoazetidin-1-yl)-11,22-dimethyl-7,18,22,26,28,29-hexazapentacyclo[25.2.1.02,7.09,14.023,28]triaconta-1(29),9(14),10,12,23,25,27(30)-heptaene-8,17-dione (CID 154969896) is 25-(3-aminoazetidin-1-yl)-11,22-dimethyl-7,18,22,26,28,29-hexazapentacyclo[25.2.1.02,7.09,14.023,28]triaconta-1(29),9(14),10,12,23,25,27(30)-heptaene-8,17-dione.
What is the SMILES notation for 25-(3-aminoazetidin-1-yl)-11,22-dimethyl-7,18,22,26,28,29-hexazapentacyclo[25.2.1.02,7.09,14.023,28]triaconta-1(29),9(14),10,12,23,25,27(30)-heptaene-8,17-dione?
The canonical SMILES for 25-(3-aminoazetidin-1-yl)-11,22-dimethyl-7,18,22,26,28,29-hexazapentacyclo[25.2.1.02,7.09,14.023,28]triaconta-1(29),9(14),10,12,23,25,27(30)-heptaene-8,17-dione is Cc1ccc2c(c1)C(=O)N1CCCCC1c1cc3nc(N4CC(N)C4)cc(n3n1)N(C)CCCNC(=O)CC2.
What is the InChIKey of 25-(3-aminoazetidin-1-yl)-11,22-dimethyl-7,18,22,26,28,29-hexazapentacyclo[25.2.1.02,7.09,14.023,28]triaconta-1(29),9(14),10,12,23,25,27(30)-heptaene-8,17-dione?
The InChIKey is UFSLRVIPYFHDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O2/c1-19-7-8-20-9-10-27(38)31-11-5-12-34(2)28-16-25(35-17-21(30)18-35)32-26-15-23(33-37(26)28)24-6-3-4-13-36(24)29(39)22(20)14-19/h7-8,14-16,21,24H,3-6,9-13,17-18,30H2,1-2H3,(H,31,38).
What are the key properties of 25-(3-aminoazetidin-1-yl)-11,22-dimethyl-7,18,22,26,28,29-hexazapentacyclo[25.2.1.02,7.09,14.023,28]triaconta-1(29),9(14),10,12,23,25,27(30)-heptaene-8,17-dione?
25-(3-aminoazetidin-1-yl)-11,22-dimethyl-7,18,22,26,28,29-hexazapentacyclo[25.2.1.02,7.09,14.023,28]triaconta-1(29),9(14),10,12,23,25,27(30)-heptaene-8,17-dione has a molecular weight of 530.68 g/mol, XLogP of 2.44, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 25-(3-aminoazetidin-1-yl)-11,22-dimethyl-7,18,22,26,28,29-hexazapentacyclo[25.2.1.02,7.09,14.023,28]triaconta-1(29),9(14),10,12,23,25,27(30)-heptaene-8,17-dione is sourced from PubChem (CID 154969896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).