(6S)-6-[(2R,3S,8aR)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C27H36N4OS — CID 137236744

IUPAC(6S)-6-[(2R,3S,8aR)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2[C@@H]2C[C@H]3C(=CCCC3(C)C)C[C@@H]2C)C(=O)N1
InChIInChI=1S/C27H36N4OS/c1-5-6-14-33-26-29-25(32)23-19-11-7-8-12-22(19)28-24(31(23)30-26)20-16-21-18(15-17(20)2)10-9-13-27(21,3)4/h7-8,10-12,17,20-21,24H,5-6,9,13-16H2,1-4H3,(H,29,30,32)/t17-,20+,21-,24-/m0/s1
InChIKeyYVVFMOTUVZYMRK-QELHCHSZSA-N
MW464.68 g/mol
LogP4.40
Rot. Bonds4

About (6S)-6-[(2R,3S,8aR)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-6-[(2R,3S,8aR)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236744) has the molecular formula C27H36N4OS and a molecular weight of 464.68 g/mol. Its IUPAC name is (6S)-6-[(2R,3S,8aR)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-6-[(2R,3S,8aR)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236744
Molecular FormulaC27H36N4OS
Molecular Weight464.68 g/mol
Exact Mass464.26
IUPAC Name(6S)-6-[(2R,3S,8aR)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2[C@@H]2C[C@H]3C(=CCCC3(C)C)C[C@@H]2C)C(=O)N1
InChIInChI=1S/C27H36N4OS/c1-5-6-14-33-26-29-25(32)23-19-11-7-8-12-22(19)28-24(31(23)30-26)20-16-21-18(15-17(20)2)10-9-13-27(21,3)4/h7-8,10-12,17,20-21,24H,5-6,9,13-16H2,1-4H3,(H,29,30,32)/t17-,20+,21-,24-/m0/s1
InChIKeyYVVFMOTUVZYMRK-QELHCHSZSA-N
XLogP4.40
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.68
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S)-6-[(2R,3S,8aR)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(2R,3S,8aR)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-6-[(2R,3S,8aR)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236744) is (6S)-6-[(2R,3S,8aR)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-6-[(2R,3S,8aR)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-6-[(2R,3S,8aR)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCSC1=NN2C(=c3ccccc3=N[C@@H]2[C@@H]2C[C@H]3C(=CCCC3(C)C)C[C@@H]2C)C(=O)N1.
What is the InChIKey of (6S)-6-[(2R,3S,8aR)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is YVVFMOTUVZYMRK-QELHCHSZSA-N. The full InChI is InChI=1S/C27H36N4OS/c1-5-6-14-33-26-29-25(32)23-19-11-7-8-12-22(19)28-24(31(23)30-26)20-16-21-18(15-17(20)2)10-9-13-27(21,3)4/h7-8,10-12,17,20-21,24H,5-6,9,13-16H2,1-4H3,(H,29,30,32)/t17-,20+,21-,24-/m0/s1.
What are the key properties of (6S)-6-[(2R,3S,8aR)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-6-[(2R,3S,8aR)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 464.68 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(2R,3S,8aR)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).