23-[15-(5-chloro-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-9-yl]-16-(6-methyl-3-pyridinyl)-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

C49H41ClN12O4 — CID 138458364

IUPAC23-[15-(5-chloro-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-9-yl]-16-(6-methyl-3-pyridinyl)-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)Nc2cc(C4CCn5cnnc5-c5cccc(n5)NC(=O)c5cc(-c6cnc(C)c(Cl)c6)ccc5OC4)cc(n2)-c2nncn2CC2CC2CO3)cn1
InChIInChI=1S/C49H41ClN12O4/c1-27-6-7-31(20-51-27)29-8-10-43-37(15-29)49(64)58-45-19-33(18-41(56-45)47-60-54-26-62(47)22-35-14-36(35)24-66-43)32-12-13-61-25-53-59-46(61)40-4-3-5-44(55-40)57-48(63)38-16-30(9-11-42(38)65-23-32)34-17-39(50)28(2)52-21-34/h3-11,15-21,25-26,32,35-36H,12-14,22-24H2,1-2H3,(H,55,57,63)(H,56,58,64)
InChIKeyNVRFGVKHWGIXOD-UHFFFAOYSA-N
MW897.40 g/mol
LogP8.49
Rot. Bonds3

About 23-[15-(5-chloro-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-9-yl]-16-(6-methyl-3-pyridinyl)-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

23-[15-(5-chloro-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-9-yl]-16-(6-methyl-3-pyridinyl)-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 138458364) has the molecular formula C49H41ClN12O4 and a molecular weight of 897.40 g/mol. Its IUPAC name is 23-[15-(5-chloro-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-9-yl]-16-(6-methyl-3-pyridinyl)-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 Name23-[15-(5-chloro-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-9-yl]-16-(6-methyl-3-pyridinyl)-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 CID138458364
Molecular FormulaC49H41ClN12O4
Molecular Weight897.40 g/mol
Exact Mass896.31
IUPAC Name23-[15-(5-chloro-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-9-yl]-16-(6-methyl-3-pyridinyl)-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)Nc2cc(C4CCn5cnnc5-c5cccc(n5)NC(=O)c5cc(-c6cnc(C)c(Cl)c6)ccc5OC4)cc(n2)-c2nncn2CC2CC2CO3)cn1
InChIInChI=1S/C49H41ClN12O4/c1-27-6-7-31(20-51-27)29-8-10-43-37(15-29)49(64)58-45-19-33(18-41(56-45)47-60-54-26-62(47)22-35-14-36(35)24-66-43)32-12-13-61-25-53-59-46(61)40-4-3-5-44(55-40)57-48(63)38-16-30(9-11-42(38)65-23-32)34-17-39(50)28(2)52-21-34/h3-11,15-21,25-26,32,35-36H,12-14,22-24H2,1-2H3,(H,55,57,63)(H,56,58,64)
InChIKeyNVRFGVKHWGIXOD-UHFFFAOYSA-N
XLogP8.49
TPSA189.64 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.40
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 23-[15-(5-chloro-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-9-yl]-16-(6-methyl-3-pyridinyl)-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 23-[15-(5-chloro-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-9-yl]-16-(6-methyl-3-pyridinyl)-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 23-[15-(5-chloro-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-9-yl]-16-(6-methyl-3-pyridinyl)-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 138458364) is 23-[15-(5-chloro-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-9-yl]-16-(6-methyl-3-pyridinyl)-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 23-[15-(5-chloro-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-9-yl]-16-(6-methyl-3-pyridinyl)-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 23-[15-(5-chloro-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-9-yl]-16-(6-methyl-3-pyridinyl)-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)Nc2cc(C4CCn5cnnc5-c5cccc(n5)NC(=O)c5cc(-c6cnc(C)c(Cl)c6)ccc5OC4)cc(n2)-c2nncn2CC2CC2CO3)cn1.
What is the InChIKey of 23-[15-(5-chloro-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-9-yl]-16-(6-methyl-3-pyridinyl)-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 NVRFGVKHWGIXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41ClN12O4/c1-27-6-7-31(20-51-27)29-8-10-43-37(15-29)49(64)58-45-19-33(18-41(56-45)47-60-54-26-62(47)22-35-14-36(35)24-66-43)32-12-13-61-25-53-59-46(61)40-4-3-5-44(55-40)57-48(63)38-16-30(9-11-42(38)65-23-32)34-17-39(50)28(2)52-21-34/h3-11,15-21,25-26,32,35-36H,12-14,22-24H2,1-2H3,(H,55,57,63)(H,56,58,64).
What are the key properties of 23-[15-(5-chloro-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-9-yl]-16-(6-methyl-3-pyridinyl)-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?
23-[15-(5-chloro-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-9-yl]-16-(6-methyl-3-pyridinyl)-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 897.40 g/mol, XLogP of 8.49, 3 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[15-(5-chloro-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-9-yl]-16-(6-methyl-3-pyridinyl)-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 138458364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).