4,4-dimethyl-10-[3-[2-(oxan-2-yloxy)propan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

C31H44BN3O5 — CID 170929443

IUPAC4,4-dimethyl-10-[3-[2-(oxan-2-yloxy)propan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCC1(C)Cc2cc3n(c2C1)CCN(c1nccc(B2OC(C)(C)C(C)(C)O2)c1C(C)(C)OC1CCCCO1)C3=O
InChIInChI=1S/C31H44BN3O5/c1-28(2)18-20-17-22-27(36)35(15-14-34(22)23(20)19-28)26-25(29(3,4)38-24-11-9-10-16-37-24)21(12-13-33-26)32-39-30(5,6)31(7,8)40-32/h12-13,17,24H,9-11,14-16,18-19H2,1-8H3
InChIKeyANZWCJBPDWMILL-UHFFFAOYSA-N
MW549.52 g/mol
LogP4.75
Rot. Bonds5

About 4,4-dimethyl-10-[3-[2-(oxan-2-yloxy)propan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

4,4-dimethyl-10-[3-[2-(oxan-2-yloxy)propan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (PubChem CID 170929443) has the molecular formula C31H44BN3O5 and a molecular weight of 549.52 g/mol. Its IUPAC name is 4,4-dimethyl-10-[3-[2-(oxan-2-yloxy)propan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.

Molecular Properties

Compound Name4,4-dimethyl-10-[3-[2-(oxan-2-yloxy)propan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
PubChem CID170929443
Molecular FormulaC31H44BN3O5
Molecular Weight549.52 g/mol
Exact Mass549.34
IUPAC Name4,4-dimethyl-10-[3-[2-(oxan-2-yloxy)propan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCC1(C)Cc2cc3n(c2C1)CCN(c1nccc(B2OC(C)(C)C(C)(C)O2)c1C(C)(C)OC1CCCCO1)C3=O
InChIInChI=1S/C31H44BN3O5/c1-28(2)18-20-17-22-27(36)35(15-14-34(22)23(20)19-28)26-25(29(3,4)38-24-11-9-10-16-37-24)21(12-13-33-26)32-39-30(5,6)31(7,8)40-32/h12-13,17,24H,9-11,14-16,18-19H2,1-8H3
InChIKeyANZWCJBPDWMILL-UHFFFAOYSA-N
XLogP4.75
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.52
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-10-[3-[2-(oxan-2-yloxy)propan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-10-[3-[2-(oxan-2-yloxy)propan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The IUPAC name of 4,4-dimethyl-10-[3-[2-(oxan-2-yloxy)propan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (CID 170929443) is 4,4-dimethyl-10-[3-[2-(oxan-2-yloxy)propan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.
What is the SMILES notation for 4,4-dimethyl-10-[3-[2-(oxan-2-yloxy)propan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The canonical SMILES for 4,4-dimethyl-10-[3-[2-(oxan-2-yloxy)propan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is CC1(C)Cc2cc3n(c2C1)CCN(c1nccc(B2OC(C)(C)C(C)(C)O2)c1C(C)(C)OC1CCCCO1)C3=O.
What is the InChIKey of 4,4-dimethyl-10-[3-[2-(oxan-2-yloxy)propan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The InChIKey is ANZWCJBPDWMILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44BN3O5/c1-28(2)18-20-17-22-27(36)35(15-14-34(22)23(20)19-28)26-25(29(3,4)38-24-11-9-10-16-37-24)21(12-13-33-26)32-39-30(5,6)31(7,8)40-32/h12-13,17,24H,9-11,14-16,18-19H2,1-8H3.
What are the key properties of 4,4-dimethyl-10-[3-[2-(oxan-2-yloxy)propan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
4,4-dimethyl-10-[3-[2-(oxan-2-yloxy)propan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one has a molecular weight of 549.52 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-10-[3-[2-(oxan-2-yloxy)propan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is sourced from PubChem (CID 170929443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).