4-methyl-N-[2-methyl-3-[2-methyl-3-[[4-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carboxamide

C38H42N8O4 — CID 139375283

IUPAC4-methyl-N-[2-methyl-3-[2-methyl-3-[[4-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CN5CCNC(=O)C5)cn4)c3C)c2C)ncc1CN1CCNC(=O)C1
InChIInChI=1S/C38H42N8O4/c1-23-15-33(41-17-27(23)19-45-13-11-39-35(47)21-45)37(49)43-31-9-5-7-29(25(31)3)30-8-6-10-32(26(30)4)44-38(50)34-16-24(2)28(18-42-34)20-46-14-12-40-36(48)22-46/h5-10,15-18H,11-14,19-22H2,1-4H3,(H,39,47)(H,40,48)(H,43,49)(H,44,50)
InChIKeyMRURIRISIQVDFA-UHFFFAOYSA-N
MW674.81 g/mol
LogP3.75
Rot. Bonds9

About 4-methyl-N-[2-methyl-3-[2-methyl-3-[[4-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carboxamide

4-methyl-N-[2-methyl-3-[2-methyl-3-[[4-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carboxamide (PubChem CID 139375283) has the molecular formula C38H42N8O4 and a molecular weight of 674.81 g/mol. Its IUPAC name is 4-methyl-N-[2-methyl-3-[2-methyl-3-[[4-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-methyl-3-[2-methyl-3-[[4-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carboxamide
PubChem CID139375283
Molecular FormulaC38H42N8O4
Molecular Weight674.81 g/mol
Exact Mass674.33
IUPAC Name4-methyl-N-[2-methyl-3-[2-methyl-3-[[4-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CN5CCNC(=O)C5)cn4)c3C)c2C)ncc1CN1CCNC(=O)C1
InChIInChI=1S/C38H42N8O4/c1-23-15-33(41-17-27(23)19-45-13-11-39-35(47)21-45)37(49)43-31-9-5-7-29(25(31)3)30-8-6-10-32(26(30)4)44-38(50)34-16-24(2)28(18-42-34)20-46-14-12-40-36(48)22-46/h5-10,15-18H,11-14,19-22H2,1-4H3,(H,39,47)(H,40,48)(H,43,49)(H,44,50)
InChIKeyMRURIRISIQVDFA-UHFFFAOYSA-N
XLogP3.75
TPSA148.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.81
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-methyl-3-[2-methyl-3-[[4-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carboxamide?
The IUPAC name of 4-methyl-N-[2-methyl-3-[2-methyl-3-[[4-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carboxamide (CID 139375283) is 4-methyl-N-[2-methyl-3-[2-methyl-3-[[4-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-methyl-3-[2-methyl-3-[[4-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carboxamide?
The canonical SMILES for 4-methyl-N-[2-methyl-3-[2-methyl-3-[[4-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carboxamide is Cc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CN5CCNC(=O)C5)cn4)c3C)c2C)ncc1CN1CCNC(=O)C1.
What is the InChIKey of 4-methyl-N-[2-methyl-3-[2-methyl-3-[[4-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carboxamide?
The InChIKey is MRURIRISIQVDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N8O4/c1-23-15-33(41-17-27(23)19-45-13-11-39-35(47)21-45)37(49)43-31-9-5-7-29(25(31)3)30-8-6-10-32(26(30)4)44-38(50)34-16-24(2)28(18-42-34)20-46-14-12-40-36(48)22-46/h5-10,15-18H,11-14,19-22H2,1-4H3,(H,39,47)(H,40,48)(H,43,49)(H,44,50).
What are the key properties of 4-methyl-N-[2-methyl-3-[2-methyl-3-[[4-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carboxamide?
4-methyl-N-[2-methyl-3-[2-methyl-3-[[4-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carboxamide has a molecular weight of 674.81 g/mol, XLogP of 3.75, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-methyl-3-[2-methyl-3-[[4-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(3-oxopiperazin-1-yl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 139375283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).