[4-[(2R,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]phenyl]-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone

C28H30N4O2 — CID 98135741

IUPAC[4-[(2R,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]phenyl]-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
SMILESCc1nn(C(=O)c2ccc(C(=O)n3nc(C)c4c3C[C@H]3[C@@H]4C3(C)C)cc2)c2c1[C@@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C28H30N4O2/c1-13-21-19(11-17-23(21)27(17,3)4)31(29-13)25(33)15-7-9-16(10-8-15)26(34)32-20-12-18-24(28(18,5)6)22(20)14(2)30-32/h7-10,17-18,23-24H,11-12H2,1-6H3/t17-,18+,23-,24-/m0/s1
InChIKeyQOIMDXLYFYAJRH-VBVDBJQASA-N
MW454.57 g/mol
LogP4.66
Rot. Bonds2

About [4-[(2R,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]phenyl]-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone

[4-[(2R,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]phenyl]-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone (PubChem CID 98135741) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is [4-[(2R,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]phenyl]-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone.

Molecular Properties

Compound Name[4-[(2R,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]phenyl]-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
PubChem CID98135741
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name[4-[(2R,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]phenyl]-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
SMILESCc1nn(C(=O)c2ccc(C(=O)n3nc(C)c4c3C[C@H]3[C@@H]4C3(C)C)cc2)c2c1[C@@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C28H30N4O2/c1-13-21-19(11-17-23(21)27(17,3)4)31(29-13)25(33)15-7-9-16(10-8-15)26(34)32-20-12-18-24(28(18,5)6)22(20)14(2)30-32/h7-10,17-18,23-24H,11-12H2,1-6H3/t17-,18+,23-,24-/m0/s1
InChIKeyQOIMDXLYFYAJRH-VBVDBJQASA-N
XLogP4.66
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]phenyl]-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone?
The IUPAC name of [4-[(2R,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]phenyl]-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone (CID 98135741) is [4-[(2R,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]phenyl]-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone.
What is the SMILES notation for [4-[(2R,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]phenyl]-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone?
The canonical SMILES for [4-[(2R,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]phenyl]-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone is Cc1nn(C(=O)c2ccc(C(=O)n3nc(C)c4c3C[C@H]3[C@@H]4C3(C)C)cc2)c2c1[C@@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of [4-[(2R,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]phenyl]-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone?
The InChIKey is QOIMDXLYFYAJRH-VBVDBJQASA-N. The full InChI is InChI=1S/C28H30N4O2/c1-13-21-19(11-17-23(21)27(17,3)4)31(29-13)25(33)15-7-9-16(10-8-15)26(34)32-20-12-18-24(28(18,5)6)22(20)14(2)30-32/h7-10,17-18,23-24H,11-12H2,1-6H3/t17-,18+,23-,24-/m0/s1.
What are the key properties of [4-[(2R,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]phenyl]-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone?
[4-[(2R,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]phenyl]-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone has a molecular weight of 454.57 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]phenyl]-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone is sourced from PubChem (CID 98135741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).