(1R,22R,25R)-16-acetyl-25-methyl-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

C30H36N6O3 — CID 156566514

IUPAC(1R,22R,25R)-16-acetyl-25-methyl-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C30H36N6O3/c1-18-12-30-13-25(30)36(18)27(39)16-35-29-21(8-6-4-5-7-9-26(38)33-17-30)10-22(23-14-31-20(3)32-15-23)11-24(29)28(34-35)19(2)37/h10-11,14-15,18,25H,4-9,12-13,16-17H2,1-3H3,(H,33,38)/t18-,25-,30+/m1/s1
InChIKeyABFIUWJWPOZWLI-NIRLBZJPSA-N
MW528.66 g/mol
LogP4.01
Rot. Bonds2

About (1R,22R,25R)-16-acetyl-25-methyl-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

(1R,22R,25R)-16-acetyl-25-methyl-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (PubChem CID 156566514) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is (1R,22R,25R)-16-acetyl-25-methyl-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione.

Molecular Properties

Compound Name(1R,22R,25R)-16-acetyl-25-methyl-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
PubChem CID156566514
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC Name(1R,22R,25R)-16-acetyl-25-methyl-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C30H36N6O3/c1-18-12-30-13-25(30)36(18)27(39)16-35-29-21(8-6-4-5-7-9-26(38)33-17-30)10-22(23-14-31-20(3)32-15-23)11-24(29)28(34-35)19(2)37/h10-11,14-15,18,25H,4-9,12-13,16-17H2,1-3H3,(H,33,38)/t18-,25-,30+/m1/s1
InChIKeyABFIUWJWPOZWLI-NIRLBZJPSA-N
XLogP4.01
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,22R,25R)-16-acetyl-25-methyl-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,22R,25R)-16-acetyl-25-methyl-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
The IUPAC name of (1R,22R,25R)-16-acetyl-25-methyl-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (CID 156566514) is (1R,22R,25R)-16-acetyl-25-methyl-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione.
What is the SMILES notation for (1R,22R,25R)-16-acetyl-25-methyl-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
The canonical SMILES for (1R,22R,25R)-16-acetyl-25-methyl-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1R,22R,25R)-16-acetyl-25-methyl-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
The InChIKey is ABFIUWJWPOZWLI-NIRLBZJPSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-18-12-30-13-25(30)36(18)27(39)16-35-29-21(8-6-4-5-7-9-26(38)33-17-30)10-22(23-14-31-20(3)32-15-23)11-24(29)28(34-35)19(2)37/h10-11,14-15,18,25H,4-9,12-13,16-17H2,1-3H3,(H,33,38)/t18-,25-,30+/m1/s1.
What are the key properties of (1R,22R,25R)-16-acetyl-25-methyl-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
(1R,22R,25R)-16-acetyl-25-methyl-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione has a molecular weight of 528.66 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25R)-16-acetyl-25-methyl-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is sourced from PubChem (CID 156566514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).