(1S,3R,12S,14S,27R)-12-hydroxy-3-methyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione

C23H19N5O4 — CID 156581719

IUPAC(1S,3R,12S,14S,27R)-12-hydroxy-3-methyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione
SMILESC[C@@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@H]4C(=O)N[C@H](c5nc6ccccc6c(=O)n54)N1[C@H]23
InChIInChI=1S/C23H19N5O4/c1-11-20(30)28-15-9-5-3-7-13(15)23(32)10-16-19(29)25-18(26(11)22(23)28)17-24-14-8-4-2-6-12(14)21(31)27(16)17/h2-9,11,16,18,22,32H,10H2,1H3,(H,25,29)/t11-,16+,18+,22-,23+/m1/s1
InChIKeyMLDFAXSXLVAFNZ-AXSHPJPXSA-N
MW429.44 g/mol
LogP0.73
Rot. Bonds

About (1S,3R,12S,14S,27R)-12-hydroxy-3-methyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione

(1S,3R,12S,14S,27R)-12-hydroxy-3-methyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione (PubChem CID 156581719) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is (1S,3R,12S,14S,27R)-12-hydroxy-3-methyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione.

Molecular Properties

Compound Name(1S,3R,12S,14S,27R)-12-hydroxy-3-methyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione
PubChem CID156581719
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Name(1S,3R,12S,14S,27R)-12-hydroxy-3-methyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione
SMILESC[C@@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@H]4C(=O)N[C@H](c5nc6ccccc6c(=O)n54)N1[C@H]23
InChIInChI=1S/C23H19N5O4/c1-11-20(30)28-15-9-5-3-7-13(15)23(32)10-16-19(29)25-18(26(11)22(23)28)17-24-14-8-4-2-6-12(14)21(31)27(16)17/h2-9,11,16,18,22,32H,10H2,1H3,(H,25,29)/t11-,16+,18+,22-,23+/m1/s1
InChIKeyMLDFAXSXLVAFNZ-AXSHPJPXSA-N
XLogP0.73
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,3R,12S,14S,27R)-12-hydroxy-3-methyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione with MolForge

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Related Compounds

12-hydroxy-3-(hydroxymethyl)-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione
CID 163112022
(1'S,8S,12'S)-spiro[1,10-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-3',14',15-trione
CID 102030942
(1R,10S,13R,15R)-10-ethyl-1-hydroxy-13-(4-oxoquinazolin-3-yl)-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-triene-9,12-dione
CID 122177436
(1R,2'S,3'aS,12R,14R)-2',12-dimethylspiro[13-oxa-2,10,17-triazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,6,8,10-tetraene-14,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,16-trione
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(2'S,3'aS,12R,14S)-2',12-dimethylspiro[13-oxa-2,10,17-triazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,6,8,10-tetraene-14,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,16-trione
CID 163025301
(1S,4S)-1-benzyl-4-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
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(2'S,3'aR,11R,13S,15R)-15-hydroxy-2',16,16-trimethylspiro[14-oxa-2,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7-tetraene-13,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',9,17-trione
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(2R,3'S,3aS,4S)-2-methyl-3'-[2-(2-methylpropanoyl)-4-oxoquinazolin-3-yl]spiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-1,2'-dione
CID 162992146
(1R,2'S,3'aR,12R,14R)-2'-butan-2-yl-12-methylspiro[13-oxa-2,10,17-triazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,6,8,10-tetraene-14,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,16-trione
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CID 23249763
(1'S,3S,12'R)-12'-methylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione
CID 44569340
[(1R)-1-[3-[(2R,3'S,3aS,4R)-2-methyl-1,2'-dioxospiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate
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Frequently Asked Questions

What is the IUPAC name of (1S,3R,12S,14S,27R)-12-hydroxy-3-methyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione?
The IUPAC name of (1S,3R,12S,14S,27R)-12-hydroxy-3-methyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione (CID 156581719) is (1S,3R,12S,14S,27R)-12-hydroxy-3-methyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione.
What is the SMILES notation for (1S,3R,12S,14S,27R)-12-hydroxy-3-methyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione?
The canonical SMILES for (1S,3R,12S,14S,27R)-12-hydroxy-3-methyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione is C[C@@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@H]4C(=O)N[C@H](c5nc6ccccc6c(=O)n54)N1[C@H]23.
What is the InChIKey of (1S,3R,12S,14S,27R)-12-hydroxy-3-methyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione?
The InChIKey is MLDFAXSXLVAFNZ-AXSHPJPXSA-N. The full InChI is InChI=1S/C23H19N5O4/c1-11-20(30)28-15-9-5-3-7-13(15)23(32)10-16-19(29)25-18(26(11)22(23)28)17-24-14-8-4-2-6-12(14)21(31)27(16)17/h2-9,11,16,18,22,32H,10H2,1H3,(H,25,29)/t11-,16+,18+,22-,23+/m1/s1.
What are the key properties of (1S,3R,12S,14S,27R)-12-hydroxy-3-methyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione?
(1S,3R,12S,14S,27R)-12-hydroxy-3-methyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione has a molecular weight of 429.44 g/mol, XLogP of 0.73, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,12S,14S,27R)-12-hydroxy-3-methyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione is sourced from PubChem (CID 156581719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).