16-(6-methyl-3-pyridinyl)-23-[[15-(6-methyl-3-pyridinyl)-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-octaen-8-yl]methyl]-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one

C50H44N12O4 — CID 138459177

IUPAC16-(6-methyl-3-pyridinyl)-23-[[15-(6-methyl-3-pyridinyl)-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-octaen-8-yl]methyl]-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one
SMILESCc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CC(Cc2cc4nc(c2)-c2nncn2CC2CC2COc2ccc(-c5ccc(C)nc5)cc2C(=O)N4)CCO3)cn1
InChIInChI=1S/C50H44N12O4/c1-29-6-8-35(22-51-29)33-10-12-43-39(20-33)49(63)57-45-5-3-4-41(55-45)47-59-53-27-61(47)24-31(14-15-65-43)16-32-17-42-48-60-54-28-62(48)25-37-19-38(37)26-66-44-13-11-34(36-9-7-30(2)52-23-36)21-40(44)50(64)58-46(18-32)56-42/h3-13,17-18,20-23,27-28,31,37-38H,14-16,19,24-26H2,1-2H3,(H,55,57,63)(H,56,58,64)
InChIKeyQQXKCBIPLPNENS-UHFFFAOYSA-N
MW876.98 g/mol
LogP7.91
Rot. Bonds4

About 16-(6-methyl-3-pyridinyl)-23-[[15-(6-methyl-3-pyridinyl)-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-octaen-8-yl]methyl]-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one

16-(6-methyl-3-pyridinyl)-23-[[15-(6-methyl-3-pyridinyl)-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-octaen-8-yl]methyl]-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one (PubChem CID 138459177) has the molecular formula C50H44N12O4 and a molecular weight of 876.98 g/mol. Its IUPAC name is 16-(6-methyl-3-pyridinyl)-23-[[15-(6-methyl-3-pyridinyl)-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-octaen-8-yl]methyl]-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one.

Molecular Properties

Compound Name16-(6-methyl-3-pyridinyl)-23-[[15-(6-methyl-3-pyridinyl)-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-octaen-8-yl]methyl]-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one
PubChem CID138459177
Molecular FormulaC50H44N12O4
Molecular Weight876.98 g/mol
Exact Mass876.36
IUPAC Name16-(6-methyl-3-pyridinyl)-23-[[15-(6-methyl-3-pyridinyl)-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-octaen-8-yl]methyl]-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one
SMILESCc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CC(Cc2cc4nc(c2)-c2nncn2CC2CC2COc2ccc(-c5ccc(C)nc5)cc2C(=O)N4)CCO3)cn1
InChIInChI=1S/C50H44N12O4/c1-29-6-8-35(22-51-29)33-10-12-43-39(20-33)49(63)57-45-5-3-4-41(55-45)47-59-53-27-61(47)24-31(14-15-65-43)16-32-17-42-48-60-54-28-62(48)25-37-19-38(37)26-66-44-13-11-34(36-9-7-30(2)52-23-36)21-40(44)50(64)58-46(18-32)56-42/h3-13,17-18,20-23,27-28,31,37-38H,14-16,19,24-26H2,1-2H3,(H,55,57,63)(H,56,58,64)
InChIKeyQQXKCBIPLPNENS-UHFFFAOYSA-N
XLogP7.91
TPSA189.64 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.98
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 16-(6-methyl-3-pyridinyl)-23-[[15-(6-methyl-3-pyridinyl)-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-octaen-8-yl]methyl]-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(6-methyl-3-pyridinyl)-23-[[15-(6-methyl-3-pyridinyl)-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-octaen-8-yl]methyl]-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one?
The IUPAC name of 16-(6-methyl-3-pyridinyl)-23-[[15-(6-methyl-3-pyridinyl)-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-octaen-8-yl]methyl]-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one (CID 138459177) is 16-(6-methyl-3-pyridinyl)-23-[[15-(6-methyl-3-pyridinyl)-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-octaen-8-yl]methyl]-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one.
What is the SMILES notation for 16-(6-methyl-3-pyridinyl)-23-[[15-(6-methyl-3-pyridinyl)-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-octaen-8-yl]methyl]-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one?
The canonical SMILES for 16-(6-methyl-3-pyridinyl)-23-[[15-(6-methyl-3-pyridinyl)-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-octaen-8-yl]methyl]-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one is Cc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CC(Cc2cc4nc(c2)-c2nncn2CC2CC2COc2ccc(-c5ccc(C)nc5)cc2C(=O)N4)CCO3)cn1.
What is the InChIKey of 16-(6-methyl-3-pyridinyl)-23-[[15-(6-methyl-3-pyridinyl)-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-octaen-8-yl]methyl]-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one?
The InChIKey is QQXKCBIPLPNENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N12O4/c1-29-6-8-35(22-51-29)33-10-12-43-39(20-33)49(63)57-45-5-3-4-41(55-45)47-59-53-27-61(47)24-31(14-15-65-43)16-32-17-42-48-60-54-28-62(48)25-37-19-38(37)26-66-44-13-11-34(36-9-7-30(2)52-23-36)21-40(44)50(64)58-46(18-32)56-42/h3-13,17-18,20-23,27-28,31,37-38H,14-16,19,24-26H2,1-2H3,(H,55,57,63)(H,56,58,64).
What are the key properties of 16-(6-methyl-3-pyridinyl)-23-[[15-(6-methyl-3-pyridinyl)-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-octaen-8-yl]methyl]-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one?
16-(6-methyl-3-pyridinyl)-23-[[15-(6-methyl-3-pyridinyl)-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-octaen-8-yl]methyl]-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one has a molecular weight of 876.98 g/mol, XLogP of 7.91, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(6-methyl-3-pyridinyl)-23-[[15-(6-methyl-3-pyridinyl)-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-octaen-8-yl]methyl]-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one is sourced from PubChem (CID 138459177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).