(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-pyrimidin-5-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C19H19N5O — CID 67990335

IUPAC(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-pyrimidin-5-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nn(C)c(-c4cncnc4)c3CC[C@@H]12
InChIInChI=1S/C19H19N5O/c1-11-15-5-4-14-16(13-8-21-10-22-9-13)24(3)23-18(14)19(15,2)6-12(7-20)17(11)25/h6,8-11,15H,4-5H2,1-3H3/t11-,15-,19-/m0/s1
InChIKeyDOSAYVZYQUDVJQ-LLJZQGTPSA-N
MW333.40 g/mol
LogP2.37
Rot. Bonds1

About (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-pyrimidin-5-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-pyrimidin-5-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 67990335) has the molecular formula C19H19N5O and a molecular weight of 333.40 g/mol. Its IUPAC name is (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-pyrimidin-5-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-pyrimidin-5-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID67990335
Molecular FormulaC19H19N5O
Molecular Weight333.40 g/mol
Exact Mass333.16
IUPAC Name(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-pyrimidin-5-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nn(C)c(-c4cncnc4)c3CC[C@@H]12
InChIInChI=1S/C19H19N5O/c1-11-15-5-4-14-16(13-8-21-10-22-9-13)24(3)23-18(14)19(15,2)6-12(7-20)17(11)25/h6,8-11,15H,4-5H2,1-3H3/t11-,15-,19-/m0/s1
InChIKeyDOSAYVZYQUDVJQ-LLJZQGTPSA-N
XLogP2.37
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-pyrimidin-5-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-pyrimidin-5-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 67990335) is (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-pyrimidin-5-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-pyrimidin-5-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-pyrimidin-5-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is C[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nn(C)c(-c4cncnc4)c3CC[C@@H]12.
What is the InChIKey of (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-pyrimidin-5-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is DOSAYVZYQUDVJQ-LLJZQGTPSA-N. The full InChI is InChI=1S/C19H19N5O/c1-11-15-5-4-14-16(13-8-21-10-22-9-13)24(3)23-18(14)19(15,2)6-12(7-20)17(11)25/h6,8-11,15H,4-5H2,1-3H3/t11-,15-,19-/m0/s1.
What are the key properties of (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-pyrimidin-5-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-pyrimidin-5-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 333.40 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-pyrimidin-5-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 67990335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).