(9aS)-6-methyl-7-oxo-9a-phenyl-3-pyrimidin-5-yl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile

C23H21N5O — CID 118257576

IUPAC(9aS)-6-methyl-7-oxo-9a-phenyl-3-pyrimidin-5-yl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile
SMILESCC1C(=O)C(C#N)C[C@]2(c3ccccc3)c3[nH]nc(-c4cncnc4)c3CCC12
InChIInChI=1S/C23H21N5O/c1-14-19-8-7-18-20(16-11-25-13-26-12-16)27-28-22(18)23(19,9-15(10-24)21(14)29)17-5-3-2-4-6-17/h2-6,11-15,19H,7-9H2,1H3,(H,27,28)/t14?,15?,19?,23-/m1/s1
InChIKeyMLMKMVHHFGJQIL-KMKZJGACSA-N
MW383.45 g/mol
LogP3.46
Rot. Bonds2

About (9aS)-6-methyl-7-oxo-9a-phenyl-3-pyrimidin-5-yl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile

(9aS)-6-methyl-7-oxo-9a-phenyl-3-pyrimidin-5-yl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile (PubChem CID 118257576) has the molecular formula C23H21N5O and a molecular weight of 383.45 g/mol. Its IUPAC name is (9aS)-6-methyl-7-oxo-9a-phenyl-3-pyrimidin-5-yl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(9aS)-6-methyl-7-oxo-9a-phenyl-3-pyrimidin-5-yl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile
PubChem CID118257576
Molecular FormulaC23H21N5O
Molecular Weight383.45 g/mol
Exact Mass383.17
IUPAC Name(9aS)-6-methyl-7-oxo-9a-phenyl-3-pyrimidin-5-yl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile
SMILESCC1C(=O)C(C#N)C[C@]2(c3ccccc3)c3[nH]nc(-c4cncnc4)c3CCC12
InChIInChI=1S/C23H21N5O/c1-14-19-8-7-18-20(16-11-25-13-26-12-16)27-28-22(18)23(19,9-15(10-24)21(14)29)17-5-3-2-4-6-17/h2-6,11-15,19H,7-9H2,1H3,(H,27,28)/t14?,15?,19?,23-/m1/s1
InChIKeyMLMKMVHHFGJQIL-KMKZJGACSA-N
XLogP3.46
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

(5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-4-ylpyrazol-4-yl)-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile
CID 175185929
(6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-pyrimidin-5-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 175177130
(4aS,5S)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5,7,8-hexahydro-2H-isoquinoline-7-carbonitrile
CID 135194728
(6aS,7S,10aR)-2,7-dimethyl-8-oxo-4-(6-oxo-1H-pyridin-3-yl)-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 175193571
(6aS,7S,10aS)-2,7-dimethyl-4-(4-morpholin-4-ylphenyl)-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 118291982
(5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile
CID 118291883
(6aS,7S,10aS)-4-imidazo[1,2-a]pyridin-6-yl-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 118291115
methyl 3-[(5aR,6S,9aR)-8-cyano-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-9a-yl]benzoate
CID 118291769
(5aS,6S,9aS)-3-bromo-6-methyl-9a-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one
CID 118291116
6'-methyl-3',9'a-diphenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole]
CID 118291249
methyl 4-[3-[(6aS,7S,10aS)-9-cyano-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-4-yl]phenyl]benzoate
CID 118291363
(5aS,6S,10aS)-6-methyl-10a-phenyl-3-pyridazin-4-yl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole
CID 118291553

Frequently Asked Questions

What is the IUPAC name of (9aS)-6-methyl-7-oxo-9a-phenyl-3-pyrimidin-5-yl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile?
The IUPAC name of (9aS)-6-methyl-7-oxo-9a-phenyl-3-pyrimidin-5-yl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile (CID 118257576) is (9aS)-6-methyl-7-oxo-9a-phenyl-3-pyrimidin-5-yl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (9aS)-6-methyl-7-oxo-9a-phenyl-3-pyrimidin-5-yl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile?
The canonical SMILES for (9aS)-6-methyl-7-oxo-9a-phenyl-3-pyrimidin-5-yl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile is CC1C(=O)C(C#N)C[C@]2(c3ccccc3)c3[nH]nc(-c4cncnc4)c3CCC12.
What is the InChIKey of (9aS)-6-methyl-7-oxo-9a-phenyl-3-pyrimidin-5-yl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile?
The InChIKey is MLMKMVHHFGJQIL-KMKZJGACSA-N. The full InChI is InChI=1S/C23H21N5O/c1-14-19-8-7-18-20(16-11-25-13-26-12-16)27-28-22(18)23(19,9-15(10-24)21(14)29)17-5-3-2-4-6-17/h2-6,11-15,19H,7-9H2,1H3,(H,27,28)/t14?,15?,19?,23-/m1/s1.
What are the key properties of (9aS)-6-methyl-7-oxo-9a-phenyl-3-pyrimidin-5-yl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile?
(9aS)-6-methyl-7-oxo-9a-phenyl-3-pyrimidin-5-yl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile has a molecular weight of 383.45 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-6-methyl-7-oxo-9a-phenyl-3-pyrimidin-5-yl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 118257576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).