(6aS,7S,10aR)-4-(butylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C20H26N4O — CID 67990349

IUPAC(6aS,7S,10aR)-4-(butylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCCCCNc1nc(C)nc2c1CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C20H26N4O/c1-5-6-9-22-19-15-7-8-16-12(2)17(25)14(11-21)10-20(16,4)18(15)23-13(3)24-19/h10,12,16H,5-9H2,1-4H3,(H,22,23,24)/t12-,16-,20-/m0/s1
InChIKeySGGZYJPXEPCKCV-APXLUKDGSA-N
MW338.46 g/mol
LogP3.49
Rot. Bonds4

About (6aS,7S,10aR)-4-(butylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aS,7S,10aR)-4-(butylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 67990349) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is (6aS,7S,10aR)-4-(butylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aS,7S,10aR)-4-(butylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID67990349
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name(6aS,7S,10aR)-4-(butylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCCCCNc1nc(C)nc2c1CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C20H26N4O/c1-5-6-9-22-19-15-7-8-16-12(2)17(25)14(11-21)10-20(16,4)18(15)23-13(3)24-19/h10,12,16H,5-9H2,1-4H3,(H,22,23,24)/t12-,16-,20-/m0/s1
InChIKeySGGZYJPXEPCKCV-APXLUKDGSA-N
XLogP3.49
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aR)-4-(butylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aS,7S,10aR)-4-(butylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 67990349) is (6aS,7S,10aR)-4-(butylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aS,7S,10aR)-4-(butylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aS,7S,10aR)-4-(butylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is CCCCNc1nc(C)nc2c1CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C.
What is the InChIKey of (6aS,7S,10aR)-4-(butylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is SGGZYJPXEPCKCV-APXLUKDGSA-N. The full InChI is InChI=1S/C20H26N4O/c1-5-6-9-22-19-15-7-8-16-12(2)17(25)14(11-21)10-20(16,4)18(15)23-13(3)24-19/h10,12,16H,5-9H2,1-4H3,(H,22,23,24)/t12-,16-,20-/m0/s1.
What are the key properties of (6aS,7S,10aR)-4-(butylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aS,7S,10aR)-4-(butylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 338.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,10aR)-4-(butylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 67990349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).