3-methyl-10-[5-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)tricyclo[3.1.0.01,3]hexane-3-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one

C32H28N4O4 — CID 140917013

IUPAC3-methyl-10-[5-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)tricyclo[3.1.0.01,3]hexane-3-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
SMILESCc1c[nH]c2c1C13CC1CN(C(=O)C14CC5(C(=O)N6CC7CC78C6=CC(=O)c6[nH]cc(C)c68)CC15C4)C3=CC2=O
InChIInChI=1S/C32H28N4O4/c1-14-7-33-24-18(37)3-20-31(22(14)24)5-16(31)9-35(20)26(39)28-11-29(13-30(28,29)12-28)27(40)36-10-17-6-32(17)21(36)4-19(38)25-23(32)15(2)8-34-25/h3-4,7-8,16-17,33-34H,5-6,9-13H2,1-2H3
InChIKeyPSKLMLWKBZZFIX-UHFFFAOYSA-N
MW532.60 g/mol
LogP3.19
Rot. Bonds2

About 3-methyl-10-[5-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)tricyclo[3.1.0.01,3]hexane-3-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one

3-methyl-10-[5-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)tricyclo[3.1.0.01,3]hexane-3-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one (PubChem CID 140917013) has the molecular formula C32H28N4O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is 3-methyl-10-[5-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)tricyclo[3.1.0.01,3]hexane-3-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one.

Molecular Properties

Compound Name3-methyl-10-[5-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)tricyclo[3.1.0.01,3]hexane-3-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
PubChem CID140917013
Molecular FormulaC32H28N4O4
Molecular Weight532.60 g/mol
Exact Mass532.21
IUPAC Name3-methyl-10-[5-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)tricyclo[3.1.0.01,3]hexane-3-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
SMILESCc1c[nH]c2c1C13CC1CN(C(=O)C14CC5(C(=O)N6CC7CC78C6=CC(=O)c6[nH]cc(C)c68)CC15C4)C3=CC2=O
InChIInChI=1S/C32H28N4O4/c1-14-7-33-24-18(37)3-20-31(22(14)24)5-16(31)9-35(20)26(39)28-11-29(13-30(28,29)12-28)27(40)36-10-17-6-32(17)21(36)4-19(38)25-23(32)15(2)8-34-25/h3-4,7-8,16-17,33-34H,5-6,9-13H2,1-2H3
InChIKeyPSKLMLWKBZZFIX-UHFFFAOYSA-N
XLogP3.19
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methyl-10-[5-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)tricyclo[3.1.0.01,3]hexane-3-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-10-[5-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)tricyclo[3.1.0.01,3]hexane-3-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The IUPAC name of 3-methyl-10-[5-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)tricyclo[3.1.0.01,3]hexane-3-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one (CID 140917013) is 3-methyl-10-[5-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)tricyclo[3.1.0.01,3]hexane-3-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one.
What is the SMILES notation for 3-methyl-10-[5-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)tricyclo[3.1.0.01,3]hexane-3-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The canonical SMILES for 3-methyl-10-[5-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)tricyclo[3.1.0.01,3]hexane-3-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one is Cc1c[nH]c2c1C13CC1CN(C(=O)C14CC5(C(=O)N6CC7CC78C6=CC(=O)c6[nH]cc(C)c68)CC15C4)C3=CC2=O.
What is the InChIKey of 3-methyl-10-[5-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)tricyclo[3.1.0.01,3]hexane-3-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The InChIKey is PSKLMLWKBZZFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O4/c1-14-7-33-24-18(37)3-20-31(22(14)24)5-16(31)9-35(20)26(39)28-11-29(13-30(28,29)12-28)27(40)36-10-17-6-32(17)21(36)4-19(38)25-23(32)15(2)8-34-25/h3-4,7-8,16-17,33-34H,5-6,9-13H2,1-2H3.
What are the key properties of 3-methyl-10-[5-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)tricyclo[3.1.0.01,3]hexane-3-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
3-methyl-10-[5-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)tricyclo[3.1.0.01,3]hexane-3-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one has a molecular weight of 532.60 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-10-[5-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)tricyclo[3.1.0.01,3]hexane-3-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one is sourced from PubChem (CID 140917013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).