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24-(3-aminoazetidin-1-yl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione

C27H34N8O3 — CID 154969687

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC24-(3-aminoazetidin-1-yl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
SMILESCc1ccc2c(c1)C(=O)N1CCCCC1c1cc3nc(N4CC(N)C4)cc(n3n1)N(C)CCNC(=O)CO2
InChIInChI=1S/C27H34N8O3/c1-17-6-7-22-19(11-17)27(37)34-9-4-3-5-21(34)20-12-24-30-23(33-14-18(28)15-33)13-26(35(24)31-20)32(2)10-8-29-25(36)16-38-22/h6-7,11-13,18,21H,3-5,8-10,14-16,28H2,1-2H3,(H,29,36)
InChIKeyQFBVCFGHLKFUQU-UHFFFAOYSA-N
MW518.62 g/mol
LogP1.50
Rot. Bonds1

About 24-(3-aminoazetidin-1-yl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione

24-(3-aminoazetidin-1-yl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione (PubChem CID 154969687) has the molecular formula C27H34N8O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is 24-(3-aminoazetidin-1-yl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione.

Molecular Properties

Compound Name24-(3-aminoazetidin-1-yl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
PubChem CID154969687
Molecular FormulaC27H34N8O3
Molecular Weight518.62 g/mol
Exact Mass518.28
IUPAC Name24-(3-aminoazetidin-1-yl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
SMILESCc1ccc2c(c1)C(=O)N1CCCCC1c1cc3nc(N4CC(N)C4)cc(n3n1)N(C)CCNC(=O)CO2
InChIInChI=1S/C27H34N8O3/c1-17-6-7-22-19(11-17)27(37)34-9-4-3-5-21(34)20-12-24-30-23(33-14-18(28)15-33)13-26(35(24)31-20)32(2)10-8-29-25(36)16-38-22/h6-7,11-13,18,21H,3-5,8-10,14-16,28H2,1-2H3,(H,29,36)
InChIKeyQFBVCFGHLKFUQU-UHFFFAOYSA-N
XLogP1.50
TPSA121.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 24-(3-aminoazetidin-1-yl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-(3-aminoazetidin-1-yl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione?
The IUPAC name of 24-(3-aminoazetidin-1-yl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione (CID 154969687) is 24-(3-aminoazetidin-1-yl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione.
What is the SMILES notation for 24-(3-aminoazetidin-1-yl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione?
The canonical SMILES for 24-(3-aminoazetidin-1-yl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione is Cc1ccc2c(c1)C(=O)N1CCCCC1c1cc3nc(N4CC(N)C4)cc(n3n1)N(C)CCNC(=O)CO2.
What is the InChIKey of 24-(3-aminoazetidin-1-yl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione?
The InChIKey is QFBVCFGHLKFUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O3/c1-17-6-7-22-19(11-17)27(37)34-9-4-3-5-21(34)20-12-24-30-23(33-14-18(28)15-33)13-26(35(24)31-20)32(2)10-8-29-25(36)16-38-22/h6-7,11-13,18,21H,3-5,8-10,14-16,28H2,1-2H3,(H,29,36).
What are the key properties of 24-(3-aminoazetidin-1-yl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione?
24-(3-aminoazetidin-1-yl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione has a molecular weight of 518.62 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(3-aminoazetidin-1-yl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione is sourced from PubChem (CID 154969687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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