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

C23H19N5O5 — CID 163112022

IUPAC12-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
SMILESO=C1NC2c3nc4ccccc4c(=O)n3C1CC1(O)c3ccccc3N3C(=O)C(CO)N2C31
InChIInChI=1S/C23H19N5O5/c29-10-16-21(32)28-14-8-4-2-6-12(14)23(33)9-15-19(30)25-18(27(16)22(23)28)17-24-13-7-3-1-5-11(13)20(31)26(15)17/h1-8,15-16,18,22,29,33H,9-10H2,(H,25,30)
InChIKeyOSEDKWKVFUDTBD-UHFFFAOYSA-N
MW445.44 g/mol
LogP-0.29
Rot. Bonds1

About 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

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 (PubChem CID 163112022) has the molecular formula C23H19N5O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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
PubChem CID163112022
Molecular FormulaC23H19N5O5
Molecular Weight445.44 g/mol
Exact Mass445.14
IUPAC Name12-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
SMILESO=C1NC2c3nc4ccccc4c(=O)n3C1CC1(O)c3ccccc3N3C(=O)C(CO)N2C31
InChIInChI=1S/C23H19N5O5/c29-10-16-21(32)28-14-8-4-2-6-12(14)23(33)9-15-19(30)25-18(27(16)22(23)28)17-24-13-7-3-1-5-11(13)20(31)26(15)17/h1-8,15-16,18,22,29,33H,9-10H2,(H,25,30)
InChIKeyOSEDKWKVFUDTBD-UHFFFAOYSA-N
XLogP-0.29
TPSA128.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(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
(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
CID 15224333
(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
(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
CID 156581721
(1S,4S)-1-hydroxy-4-[(4-hydroxyphenyl)methyl]-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
CID 170990373
(1S,4S)-1-benzyl-4-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
CID 23249754
(4S)-4-[[(3aS,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione
CID 162932782
(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
CID 139591088
(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
6-cyclopentyl-6-hydroxyindolo[2,1-b]quinazolin-12-one
CID 135029602

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NC2c3nc4ccccc4c(=O)n3C1CC1(O)c3ccccc3N3C(=O)C(CO)N2C31.
What is the InChIKey of 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?
The InChIKey is OSEDKWKVFUDTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O5/c29-10-16-21(32)28-14-8-4-2-6-12(14)23(33)9-15-19(30)25-18(27(16)22(23)28)17-24-13-7-3-1-5-11(13)20(31)26(15)17/h1-8,15-16,18,22,29,33H,9-10H2,(H,25,30).
What are the key properties of 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?
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 has a molecular weight of 445.44 g/mol, XLogP of -0.29, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163112022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).