N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-4-methoxy-2-methylbenzamide

C42H40FN7O5 — CID 164610045

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-4-methoxy-2-methylbenzamide
SMILESCOc1cc(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc1-c1ccc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)nc1
InChIInChI=1S/C42H40FN7O5/c1-24-17-26(3)46-40(52)34(24)23-45-39(51)31-21-32(37(55-4)18-25(31)2)28-10-12-38(44-22-28)49-13-15-50(16-14-49)42(54)33-19-27(9-11-35(33)43)20-36-29-7-5-6-8-30(29)41(53)48-47-36/h5-12,17-19,21-22H,13-16,20,23H2,1-4H3,(H,45,51)(H,46,52)(H,48,53)
InChIKeyONQZXENBXGVCQO-UHFFFAOYSA-N
MW741.82 g/mol
LogP5.23
Rot. Bonds9

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-4-methoxy-2-methylbenzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-4-methoxy-2-methylbenzamide (PubChem CID 164610045) has the molecular formula C42H40FN7O5 and a molecular weight of 741.82 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-4-methoxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-4-methoxy-2-methylbenzamide
PubChem CID164610045
Molecular FormulaC42H40FN7O5
Molecular Weight741.82 g/mol
Exact Mass741.31
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-4-methoxy-2-methylbenzamide
SMILESCOc1cc(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc1-c1ccc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)nc1
InChIInChI=1S/C42H40FN7O5/c1-24-17-26(3)46-40(52)34(24)23-45-39(51)31-21-32(37(55-4)18-25(31)2)28-10-12-38(44-22-28)49-13-15-50(16-14-49)42(54)33-19-27(9-11-35(33)43)20-36-29-7-5-6-8-30(29)41(53)48-47-36/h5-12,17-19,21-22H,13-16,20,23H2,1-4H3,(H,45,51)(H,46,52)(H,48,53)
InChIKeyONQZXENBXGVCQO-UHFFFAOYSA-N
XLogP5.23
TPSA153.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.82
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-4-methoxy-2-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-4-methoxy-2-methylbenzamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-4-methoxy-2-methylbenzamide (CID 164610045) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-4-methoxy-2-methylbenzamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-4-methoxy-2-methylbenzamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-4-methoxy-2-methylbenzamide is COc1cc(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc1-c1ccc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)nc1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-4-methoxy-2-methylbenzamide?
The InChIKey is ONQZXENBXGVCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40FN7O5/c1-24-17-26(3)46-40(52)34(24)23-45-39(51)31-21-32(37(55-4)18-25(31)2)28-10-12-38(44-22-28)49-13-15-50(16-14-49)42(54)33-19-27(9-11-35(33)43)20-36-29-7-5-6-8-30(29)41(53)48-47-36/h5-12,17-19,21-22H,13-16,20,23H2,1-4H3,(H,45,51)(H,46,52)(H,48,53).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-4-methoxy-2-methylbenzamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-4-methoxy-2-methylbenzamide has a molecular weight of 741.82 g/mol, XLogP of 5.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-4-methoxy-2-methylbenzamide is sourced from PubChem (CID 164610045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).