2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde

C34H35N7O5 — CID 86684509

IUPAC2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde
SMILESCn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C34H35N7O5/c1-34(2)16-22-15-27-33(45)41(9-8-40(27)28(22)17-34)30-25(20-42)24(6-7-35-30)23-14-26(32(44)38(3)19-23)37-29-5-4-21(18-36-29)31(43)39-10-12-46-13-11-39/h4-7,14-15,18-20H,8-13,16-17H2,1-3H3,(H,36,37)
InChIKeyFGGOVJMCAGJDHH-UHFFFAOYSA-N
MW621.70 g/mol
LogP3.46
Rot. Bonds6

About 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde

2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde (PubChem CID 86684509) has the molecular formula C34H35N7O5 and a molecular weight of 621.70 g/mol. Its IUPAC name is 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde
PubChem CID86684509
Molecular FormulaC34H35N7O5
Molecular Weight621.70 g/mol
Exact Mass621.27
IUPAC Name2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde
SMILESCn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C34H35N7O5/c1-34(2)16-22-15-27-33(45)41(9-8-40(27)28(22)17-34)30-25(20-42)24(6-7-35-30)23-14-26(32(44)38(3)19-23)37-29-5-4-21(18-36-29)31(43)39-10-12-46-13-11-39/h4-7,14-15,18-20H,8-13,16-17H2,1-3H3,(H,36,37)
InChIKeyFGGOVJMCAGJDHH-UHFFFAOYSA-N
XLogP3.46
TPSA131.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.70
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?
The IUPAC name of 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde (CID 86684509) is 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?
The canonical SMILES for 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde is Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.
What is the InChIKey of 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?
The InChIKey is FGGOVJMCAGJDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O5/c1-34(2)16-22-15-27-33(45)41(9-8-40(27)28(22)17-34)30-25(20-42)24(6-7-35-30)23-14-26(32(44)38(3)19-23)37-29-5-4-21(18-36-29)31(43)39-10-12-46-13-11-39/h4-7,14-15,18-20H,8-13,16-17H2,1-3H3,(H,36,37).
What are the key properties of 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?
2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde has a molecular weight of 621.70 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 86684509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).