N-[[2-methoxy-4-[4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]phenyl]methyl]oxan-4-amine

C38H46N4O4 — CID 170697060

IUPACN-[[2-methoxy-4-[4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]phenyl]methyl]oxan-4-amine
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCOCC5)c(OC)n4)c3C)c2C)ccc1CNC1CCOCC1
InChIInChI=1S/C38H46N4O4/c1-25-32(6-5-7-34(25)35-11-10-29(38(42-35)44-4)24-41-31-15-20-46-21-16-31)33-12-17-39-37(26(33)2)27-8-9-28(36(22-27)43-3)23-40-30-13-18-45-19-14-30/h5-12,17,22,30-31,40-41H,13-16,18-21,23-24H2,1-4H3
InChIKeyGMFPBQALXLUYEG-UHFFFAOYSA-N
MW622.81 g/mol
LogP6.65
Rot. Bonds11

About N-[[2-methoxy-4-[4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]phenyl]methyl]oxan-4-amine

N-[[2-methoxy-4-[4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]phenyl]methyl]oxan-4-amine (PubChem CID 170697060) has the molecular formula C38H46N4O4 and a molecular weight of 622.81 g/mol. Its IUPAC name is N-[[2-methoxy-4-[4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]phenyl]methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[[2-methoxy-4-[4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]phenyl]methyl]oxan-4-amine
PubChem CID170697060
Molecular FormulaC38H46N4O4
Molecular Weight622.81 g/mol
Exact Mass622.35
IUPAC NameN-[[2-methoxy-4-[4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]phenyl]methyl]oxan-4-amine
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCOCC5)c(OC)n4)c3C)c2C)ccc1CNC1CCOCC1
InChIInChI=1S/C38H46N4O4/c1-25-32(6-5-7-34(25)35-11-10-29(38(42-35)44-4)24-41-31-15-20-46-21-16-31)33-12-17-39-37(26(33)2)27-8-9-28(36(22-27)43-3)23-40-30-13-18-45-19-14-30/h5-12,17,22,30-31,40-41H,13-16,18-21,23-24H2,1-4H3
InChIKeyGMFPBQALXLUYEG-UHFFFAOYSA-N
XLogP6.65
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[2-methoxy-4-[4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]phenyl]methyl]oxan-4-amine?
The IUPAC name of N-[[2-methoxy-4-[4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]phenyl]methyl]oxan-4-amine (CID 170697060) is N-[[2-methoxy-4-[4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]phenyl]methyl]oxan-4-amine.
What is the SMILES notation for N-[[2-methoxy-4-[4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]phenyl]methyl]oxan-4-amine?
The canonical SMILES for N-[[2-methoxy-4-[4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]phenyl]methyl]oxan-4-amine is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCOCC5)c(OC)n4)c3C)c2C)ccc1CNC1CCOCC1.
What is the InChIKey of N-[[2-methoxy-4-[4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]phenyl]methyl]oxan-4-amine?
The InChIKey is GMFPBQALXLUYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O4/c1-25-32(6-5-7-34(25)35-11-10-29(38(42-35)44-4)24-41-31-15-20-46-21-16-31)33-12-17-39-37(26(33)2)27-8-9-28(36(22-27)43-3)23-40-30-13-18-45-19-14-30/h5-12,17,22,30-31,40-41H,13-16,18-21,23-24H2,1-4H3.
What are the key properties of N-[[2-methoxy-4-[4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]phenyl]methyl]oxan-4-amine?
N-[[2-methoxy-4-[4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]phenyl]methyl]oxan-4-amine has a molecular weight of 622.81 g/mol, XLogP of 6.65, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methoxy-4-[4-[3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-methylphenyl]-3-methyl-2-pyridinyl]phenyl]methyl]oxan-4-amine is sourced from PubChem (CID 170697060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).