(3R,8S,19E)-12,16-dimethyl-2,9-dioxa-6,12,15,16,22,23,26,27-octazapentacyclo[19.5.2.03,8.014,18.024,28]octacosa-1(26),14,17,19,21,24,27-heptaene-5,13-dione

C20H22N8O4 — CID 164538310

IUPAC(3R,8S,19E)-12,16-dimethyl-2,9-dioxa-6,12,15,16,22,23,26,27-octazapentacyclo[19.5.2.03,8.014,18.024,28]octacosa-1(26),14,17,19,21,24,27-heptaene-5,13-dione
SMILESCN1CCO[C@H]2CNC(=O)C[C@H]2Oc2ncc3[nH]nc(c3n2)/C=C\c2cn(C)nc2C1=O
InChIInChI=1S/C20H22N8O4/c1-27-5-6-31-15-9-21-16(29)7-14(15)32-20-22-8-13-18(23-20)12(24-25-13)4-3-11-10-28(2)26-17(11)19(27)30/h3-4,8,10,14-15H,5-7,9H2,1-2H3,(H,21,29)(H,24,25)/b4-3-/t14-,15+/m1/s1
InChIKeyZNHFKSSENXBEQT-OVNWPICBSA-N
MW438.45 g/mol
LogP-0.01
Rot. Bonds

About (3R,8S,19E)-12,16-dimethyl-2,9-dioxa-6,12,15,16,22,23,26,27-octazapentacyclo[19.5.2.03,8.014,18.024,28]octacosa-1(26),14,17,19,21,24,27-heptaene-5,13-dione

(3R,8S,19E)-12,16-dimethyl-2,9-dioxa-6,12,15,16,22,23,26,27-octazapentacyclo[19.5.2.03,8.014,18.024,28]octacosa-1(26),14,17,19,21,24,27-heptaene-5,13-dione (PubChem CID 164538310) has the molecular formula C20H22N8O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is (3R,8S,19E)-12,16-dimethyl-2,9-dioxa-6,12,15,16,22,23,26,27-octazapentacyclo[19.5.2.03,8.014,18.024,28]octacosa-1(26),14,17,19,21,24,27-heptaene-5,13-dione.

Molecular Properties

Compound Name(3R,8S,19E)-12,16-dimethyl-2,9-dioxa-6,12,15,16,22,23,26,27-octazapentacyclo[19.5.2.03,8.014,18.024,28]octacosa-1(26),14,17,19,21,24,27-heptaene-5,13-dione
PubChem CID164538310
Molecular FormulaC20H22N8O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Name(3R,8S,19E)-12,16-dimethyl-2,9-dioxa-6,12,15,16,22,23,26,27-octazapentacyclo[19.5.2.03,8.014,18.024,28]octacosa-1(26),14,17,19,21,24,27-heptaene-5,13-dione
SMILESCN1CCO[C@H]2CNC(=O)C[C@H]2Oc2ncc3[nH]nc(c3n2)/C=C\c2cn(C)nc2C1=O
InChIInChI=1S/C20H22N8O4/c1-27-5-6-31-15-9-21-16(29)7-14(15)32-20-22-8-13-18(23-20)12(24-25-13)4-3-11-10-28(2)26-17(11)19(27)30/h3-4,8,10,14-15H,5-7,9H2,1-2H3,(H,21,29)(H,24,25)/b4-3-/t14-,15+/m1/s1
InChIKeyZNHFKSSENXBEQT-OVNWPICBSA-N
XLogP-0.01
TPSA140.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R,8S,19E)-12,16-dimethyl-2,9-dioxa-6,12,15,16,22,23,26,27-octazapentacyclo[19.5.2.03,8.014,18.024,28]octacosa-1(26),14,17,19,21,24,27-heptaene-5,13-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,8S,19E)-12,16-dimethyl-2,9-dioxa-6,12,15,16,22,23,26,27-octazapentacyclo[19.5.2.03,8.014,18.024,28]octacosa-1(26),14,17,19,21,24,27-heptaene-5,13-dione?
The IUPAC name of (3R,8S,19E)-12,16-dimethyl-2,9-dioxa-6,12,15,16,22,23,26,27-octazapentacyclo[19.5.2.03,8.014,18.024,28]octacosa-1(26),14,17,19,21,24,27-heptaene-5,13-dione (CID 164538310) is (3R,8S,19E)-12,16-dimethyl-2,9-dioxa-6,12,15,16,22,23,26,27-octazapentacyclo[19.5.2.03,8.014,18.024,28]octacosa-1(26),14,17,19,21,24,27-heptaene-5,13-dione.
What is the SMILES notation for (3R,8S,19E)-12,16-dimethyl-2,9-dioxa-6,12,15,16,22,23,26,27-octazapentacyclo[19.5.2.03,8.014,18.024,28]octacosa-1(26),14,17,19,21,24,27-heptaene-5,13-dione?
The canonical SMILES for (3R,8S,19E)-12,16-dimethyl-2,9-dioxa-6,12,15,16,22,23,26,27-octazapentacyclo[19.5.2.03,8.014,18.024,28]octacosa-1(26),14,17,19,21,24,27-heptaene-5,13-dione is CN1CCO[C@H]2CNC(=O)C[C@H]2Oc2ncc3[nH]nc(c3n2)/C=C\c2cn(C)nc2C1=O.
What is the InChIKey of (3R,8S,19E)-12,16-dimethyl-2,9-dioxa-6,12,15,16,22,23,26,27-octazapentacyclo[19.5.2.03,8.014,18.024,28]octacosa-1(26),14,17,19,21,24,27-heptaene-5,13-dione?
The InChIKey is ZNHFKSSENXBEQT-OVNWPICBSA-N. The full InChI is InChI=1S/C20H22N8O4/c1-27-5-6-31-15-9-21-16(29)7-14(15)32-20-22-8-13-18(23-20)12(24-25-13)4-3-11-10-28(2)26-17(11)19(27)30/h3-4,8,10,14-15H,5-7,9H2,1-2H3,(H,21,29)(H,24,25)/b4-3-/t14-,15+/m1/s1.
What are the key properties of (3R,8S,19E)-12,16-dimethyl-2,9-dioxa-6,12,15,16,22,23,26,27-octazapentacyclo[19.5.2.03,8.014,18.024,28]octacosa-1(26),14,17,19,21,24,27-heptaene-5,13-dione?
(3R,8S,19E)-12,16-dimethyl-2,9-dioxa-6,12,15,16,22,23,26,27-octazapentacyclo[19.5.2.03,8.014,18.024,28]octacosa-1(26),14,17,19,21,24,27-heptaene-5,13-dione has a molecular weight of 438.45 g/mol, XLogP of -0.01, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S,19E)-12,16-dimethyl-2,9-dioxa-6,12,15,16,22,23,26,27-octazapentacyclo[19.5.2.03,8.014,18.024,28]octacosa-1(26),14,17,19,21,24,27-heptaene-5,13-dione is sourced from PubChem (CID 164538310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).