2-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

C42H44N4O7 — CID 175919992

IUPAC2-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCOc1cc(-c2cnc(N)c(-c3ccc(-c4c(C(N)=O)c(=O)c(-c5ccc(C)cc5)cn4CC4CCOCC4)cc3)c2)ccc1OC[C@@H]1COCCO1
InChIInChI=1S/C42H44N4O7/c1-26-3-5-29(6-4-26)35-23-46(22-27-13-15-50-16-14-27)39(38(40(35)47)42(44)48)30-9-7-28(8-10-30)34-19-32(21-45-41(34)43)31-11-12-36(37(20-31)49-2)53-25-33-24-51-17-18-52-33/h3-12,19-21,23,27,33H,13-18,22,24-25H2,1-2H3,(H2,43,45)(H2,44,48)/t33-/m0/s1
InChIKeyVFOXGKYHANZSPR-XIFFEERXSA-N
MW716.83 g/mol
LogP6.13
Rot. Bonds11

About 2-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

2-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (PubChem CID 175919992) has the molecular formula C42H44N4O7 and a molecular weight of 716.83 g/mol. Its IUPAC name is 2-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
PubChem CID175919992
Molecular FormulaC42H44N4O7
Molecular Weight716.83 g/mol
Exact Mass716.32
IUPAC Name2-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCOc1cc(-c2cnc(N)c(-c3ccc(-c4c(C(N)=O)c(=O)c(-c5ccc(C)cc5)cn4CC4CCOCC4)cc3)c2)ccc1OC[C@@H]1COCCO1
InChIInChI=1S/C42H44N4O7/c1-26-3-5-29(6-4-26)35-23-46(22-27-13-15-50-16-14-27)39(38(40(35)47)42(44)48)30-9-7-28(8-10-30)34-19-32(21-45-41(34)43)31-11-12-36(37(20-31)49-2)53-25-33-24-51-17-18-52-33/h3-12,19-21,23,27,33H,13-18,22,24-25H2,1-2H3,(H2,43,45)(H2,44,48)/t33-/m0/s1
InChIKeyVFOXGKYHANZSPR-XIFFEERXSA-N
XLogP6.13
TPSA150.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.83
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The IUPAC name of 2-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (CID 175919992) is 2-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The canonical SMILES for 2-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is COc1cc(-c2cnc(N)c(-c3ccc(-c4c(C(N)=O)c(=O)c(-c5ccc(C)cc5)cn4CC4CCOCC4)cc3)c2)ccc1OC[C@@H]1COCCO1.
What is the InChIKey of 2-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The InChIKey is VFOXGKYHANZSPR-XIFFEERXSA-N. The full InChI is InChI=1S/C42H44N4O7/c1-26-3-5-29(6-4-26)35-23-46(22-27-13-15-50-16-14-27)39(38(40(35)47)42(44)48)30-9-7-28(8-10-30)34-19-32(21-45-41(34)43)31-11-12-36(37(20-31)49-2)53-25-33-24-51-17-18-52-33/h3-12,19-21,23,27,33H,13-18,22,24-25H2,1-2H3,(H2,43,45)(H2,44,48)/t33-/m0/s1.
What are the key properties of 2-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
2-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 716.83 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 175919992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).