[(6aS,9aR)-2-methyl-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinazolin-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone

C20H21N7O — CID 95802973

IUPAC[(6aS,9aR)-2-methyl-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinazolin-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone
SMILESCc1ncc2c(n1)[C@H]1CN(C(=O)c3cccc(-n4nnnc4C)c3)C[C@H]1CC2
InChIInChI=1S/C20H21N7O/c1-12-21-9-15-6-7-16-10-26(11-18(16)19(15)22-12)20(28)14-4-3-5-17(8-14)27-13(2)23-24-25-27/h3-5,8-9,16,18H,6-7,10-11H2,1-2H3/t16-,18+/m1/s1
InChIKeyJWKPTCIDLQXUTE-AEFFLSMTSA-N
MW375.44 g/mol
LogP1.87
Rot. Bonds2

About [(6aS,9aR)-2-methyl-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinazolin-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone

[(6aS,9aR)-2-methyl-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinazolin-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone (PubChem CID 95802973) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is [(6aS,9aR)-2-methyl-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinazolin-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(6aS,9aR)-2-methyl-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinazolin-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone
PubChem CID95802973
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name[(6aS,9aR)-2-methyl-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinazolin-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone
SMILESCc1ncc2c(n1)[C@H]1CN(C(=O)c3cccc(-n4nnnc4C)c3)C[C@H]1CC2
InChIInChI=1S/C20H21N7O/c1-12-21-9-15-6-7-16-10-26(11-18(16)19(15)22-12)20(28)14-4-3-5-17(8-14)27-13(2)23-24-25-27/h3-5,8-9,16,18H,6-7,10-11H2,1-2H3/t16-,18+/m1/s1
InChIKeyJWKPTCIDLQXUTE-AEFFLSMTSA-N
XLogP1.87
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(6aS,9aR)-2-methyl-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinazolin-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(6aS,9aR)-2-methyl-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinazolin-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone?
The IUPAC name of [(6aS,9aR)-2-methyl-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinazolin-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone (CID 95802973) is [(6aS,9aR)-2-methyl-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinazolin-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(6aS,9aR)-2-methyl-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinazolin-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone?
The canonical SMILES for [(6aS,9aR)-2-methyl-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinazolin-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone is Cc1ncc2c(n1)[C@H]1CN(C(=O)c3cccc(-n4nnnc4C)c3)C[C@H]1CC2.
What is the InChIKey of [(6aS,9aR)-2-methyl-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinazolin-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone?
The InChIKey is JWKPTCIDLQXUTE-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H21N7O/c1-12-21-9-15-6-7-16-10-26(11-18(16)19(15)22-12)20(28)14-4-3-5-17(8-14)27-13(2)23-24-25-27/h3-5,8-9,16,18H,6-7,10-11H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of [(6aS,9aR)-2-methyl-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinazolin-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone?
[(6aS,9aR)-2-methyl-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinazolin-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone has a molecular weight of 375.44 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,9aR)-2-methyl-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinazolin-8-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 95802973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).