22-[15-(6-cyclopropyl-3-pyridinyl)-18-oxo-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-14-carbonitrile

C45H38N12O4 — CID 138459183

IUPAC22-[15-(6-cyclopropyl-3-pyridinyl)-18-oxo-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-14-carbonitrile
SMILESN#Cc1ccc2c(c1)OCCCCn1cnnc1-c1cc(C3CCn4cnnc4-c4cccc(n4)NC(=O)c4cc(-c5ccc(C6CC6)nc5)ccc4CO3)cc(n1)NC2=O
InChIInChI=1S/C45H38N12O4/c46-22-27-6-12-33-39(18-27)60-17-2-1-15-56-25-48-55-43(56)37-20-32(21-41(51-37)53-44(33)58)38-14-16-57-26-49-54-42(57)36-4-3-5-40(50-36)52-45(59)34-19-29(9-10-31(34)24-61-38)30-11-13-35(47-23-30)28-7-8-28/h3-6,9-13,18-21,23,25-26,28,38H,1-2,7-8,14-17,24H2,(H,50,52,59)(H,51,53,58)
InChIKeyIFTBMVMBBZTFAV-UHFFFAOYSA-N
MW810.88 g/mol
LogP7.14
Rot. Bonds3

About 22-[15-(6-cyclopropyl-3-pyridinyl)-18-oxo-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-14-carbonitrile

22-[15-(6-cyclopropyl-3-pyridinyl)-18-oxo-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-14-carbonitrile (PubChem CID 138459183) has the molecular formula C45H38N12O4 and a molecular weight of 810.88 g/mol. Its IUPAC name is 22-[15-(6-cyclopropyl-3-pyridinyl)-18-oxo-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-14-carbonitrile.

Molecular Properties

Compound Name22-[15-(6-cyclopropyl-3-pyridinyl)-18-oxo-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-14-carbonitrile
PubChem CID138459183
Molecular FormulaC45H38N12O4
Molecular Weight810.88 g/mol
Exact Mass810.31
IUPAC Name22-[15-(6-cyclopropyl-3-pyridinyl)-18-oxo-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-14-carbonitrile
SMILESN#Cc1ccc2c(c1)OCCCCn1cnnc1-c1cc(C3CCn4cnnc4-c4cccc(n4)NC(=O)c4cc(-c5ccc(C6CC6)nc5)ccc4CO3)cc(n1)NC2=O
InChIInChI=1S/C45H38N12O4/c46-22-27-6-12-33-39(18-27)60-17-2-1-15-56-25-48-55-43(56)37-20-32(21-41(51-37)53-44(33)58)38-14-16-57-26-49-54-42(57)36-4-3-5-40(50-36)52-45(59)34-19-29(9-10-31(34)24-61-38)30-11-13-35(47-23-30)28-7-8-28/h3-6,9-13,18-21,23,25-26,28,38H,1-2,7-8,14-17,24H2,(H,50,52,59)(H,51,53,58)
InChIKeyIFTBMVMBBZTFAV-UHFFFAOYSA-N
XLogP7.14
TPSA200.54 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.88
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 22-[15-(6-cyclopropyl-3-pyridinyl)-18-oxo-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-14-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-[15-(6-cyclopropyl-3-pyridinyl)-18-oxo-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-14-carbonitrile?
The IUPAC name of 22-[15-(6-cyclopropyl-3-pyridinyl)-18-oxo-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-14-carbonitrile (CID 138459183) is 22-[15-(6-cyclopropyl-3-pyridinyl)-18-oxo-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-14-carbonitrile.
What is the SMILES notation for 22-[15-(6-cyclopropyl-3-pyridinyl)-18-oxo-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-14-carbonitrile?
The canonical SMILES for 22-[15-(6-cyclopropyl-3-pyridinyl)-18-oxo-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-14-carbonitrile is N#Cc1ccc2c(c1)OCCCCn1cnnc1-c1cc(C3CCn4cnnc4-c4cccc(n4)NC(=O)c4cc(-c5ccc(C6CC6)nc5)ccc4CO3)cc(n1)NC2=O.
What is the InChIKey of 22-[15-(6-cyclopropyl-3-pyridinyl)-18-oxo-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-14-carbonitrile?
The InChIKey is IFTBMVMBBZTFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N12O4/c46-22-27-6-12-33-39(18-27)60-17-2-1-15-56-25-48-55-43(56)37-20-32(21-41(51-37)53-44(33)58)38-14-16-57-26-49-54-42(57)36-4-3-5-40(50-36)52-45(59)34-19-29(9-10-31(34)24-61-38)30-11-13-35(47-23-30)28-7-8-28/h3-6,9-13,18-21,23,25-26,28,38H,1-2,7-8,14-17,24H2,(H,50,52,59)(H,51,53,58).
What are the key properties of 22-[15-(6-cyclopropyl-3-pyridinyl)-18-oxo-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-14-carbonitrile?
22-[15-(6-cyclopropyl-3-pyridinyl)-18-oxo-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-14-carbonitrile has a molecular weight of 810.88 g/mol, XLogP of 7.14, 3 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[15-(6-cyclopropyl-3-pyridinyl)-18-oxo-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-9-yl]-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-14-carbonitrile is sourced from PubChem (CID 138459183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).