(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

C25H21N5O3 — CID 102030942

IUPAC(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
SMILESO=C1N[C@@H]2c3nc4ccccc4c(=O)n3[C@H]1C[C@]21c2ccccc2N2C(=O)C3CCCN3C21
InChIInChI=1S/C25H21N5O3/c31-21-18-12-25(19(27-21)20-26-15-8-3-1-6-13(15)22(32)29(18)20)14-7-2-4-9-16(14)30-23(33)17-10-5-11-28(17)24(25)30/h1-4,6-9,17-19,24H,5,10-12H2,(H,27,31)/t17?,18-,19+,24?,25-/m0/s1
InChIKeyGACSRZKCZGCRJX-NBURNKDCSA-N
MW439.48 g/mol
LogP1.60
Rot. Bonds

About (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

(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 (PubChem CID 102030942) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102030942
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Name(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
SMILESO=C1N[C@@H]2c3nc4ccccc4c(=O)n3[C@H]1C[C@]21c2ccccc2N2C(=O)C3CCCN3C21
InChIInChI=1S/C25H21N5O3/c31-21-18-12-25(19(27-21)20-26-15-8-3-1-6-13(15)22(32)29(18)20)14-7-2-4-9-16(14)30-23(33)17-10-5-11-28(17)24(25)30/h1-4,6-9,17-19,24H,5,10-12H2,(H,27,31)/t17?,18-,19+,24?,25-/m0/s1
InChIKeyGACSRZKCZGCRJX-NBURNKDCSA-N
XLogP1.60
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 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
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
(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
2-(1-cyclopentylpyrrolidin-2-yl)-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950162
3-cyclopentyl-2-(1-pyridin-4-ylpyrrolidin-2-yl)quinazolin-4-one
CID 126949917
(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
(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
6-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)pyrrolidin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione
CID 126949956
3-cyclopentyl-2-[1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 126949951
3-cyclopentyl-2-[1-[2-(triazol-2-yl)ethyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126949965
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1N[C@@H]2c3nc4ccccc4c(=O)n3[C@H]1C[C@]21c2ccccc2N2C(=O)C3CCCN3C21.
What is the InChIKey of (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?
The InChIKey is GACSRZKCZGCRJX-NBURNKDCSA-N. The full InChI is InChI=1S/C25H21N5O3/c31-21-18-12-25(19(27-21)20-26-15-8-3-1-6-13(15)22(32)29(18)20)14-7-2-4-9-16(14)30-23(33)17-10-5-11-28(17)24(25)30/h1-4,6-9,17-19,24H,5,10-12H2,(H,27,31)/t17?,18-,19+,24?,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 439.48 g/mol, XLogP of 1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102030942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).