3-[[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]phenyl]-hydroxymethyl]amino]methyl]-6-methyl-4-propyl-1H-pyridin-2-one

C37H54N6O3 — CID 71465213

IUPAC3-[[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]phenyl]-hydroxymethyl]amino]methyl]-6-methyl-4-propyl-1H-pyridin-2-one
SMILESCCCc1cc(C)[nH]c(=O)c1CNC(O)c1cc(-c2ccc(N(C)C3CCN(C)CC3)nc2)cc(N(CC)C2CCOCC2)c1C
InChIInChI=1S/C37H54N6O3/c1-7-9-27-20-25(3)40-37(45)33(27)24-39-36(44)32-21-29(22-34(26(32)4)43(8-2)31-14-18-46-19-15-31)28-10-11-35(38-23-28)42(6)30-12-16-41(5)17-13-30/h10-11,20-23,30-31,36,39,44H,7-9,12-19,24H2,1-6H3,(H,40,45)
InChIKeyMOLOLOXPAYGYLA-UHFFFAOYSA-N
MW630.88 g/mol
LogP5.32
Rot. Bonds12

About 3-[[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]phenyl]-hydroxymethyl]amino]methyl]-6-methyl-4-propyl-1H-pyridin-2-one

3-[[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]phenyl]-hydroxymethyl]amino]methyl]-6-methyl-4-propyl-1H-pyridin-2-one (PubChem CID 71465213) has the molecular formula C37H54N6O3 and a molecular weight of 630.88 g/mol. Its IUPAC name is 3-[[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]phenyl]-hydroxymethyl]amino]methyl]-6-methyl-4-propyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]phenyl]-hydroxymethyl]amino]methyl]-6-methyl-4-propyl-1H-pyridin-2-one
PubChem CID71465213
Molecular FormulaC37H54N6O3
Molecular Weight630.88 g/mol
Exact Mass630.43
IUPAC Name3-[[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]phenyl]-hydroxymethyl]amino]methyl]-6-methyl-4-propyl-1H-pyridin-2-one
SMILESCCCc1cc(C)[nH]c(=O)c1CNC(O)c1cc(-c2ccc(N(C)C3CCN(C)CC3)nc2)cc(N(CC)C2CCOCC2)c1C
InChIInChI=1S/C37H54N6O3/c1-7-9-27-20-25(3)40-37(45)33(27)24-39-36(44)32-21-29(22-34(26(32)4)43(8-2)31-14-18-46-19-15-31)28-10-11-35(38-23-28)42(6)30-12-16-41(5)17-13-30/h10-11,20-23,30-31,36,39,44H,7-9,12-19,24H2,1-6H3,(H,40,45)
InChIKeyMOLOLOXPAYGYLA-UHFFFAOYSA-N
XLogP5.32
TPSA96.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.88
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]phenyl]-hydroxymethyl]amino]methyl]-6-methyl-4-propyl-1H-pyridin-2-one?
The IUPAC name of 3-[[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]phenyl]-hydroxymethyl]amino]methyl]-6-methyl-4-propyl-1H-pyridin-2-one (CID 71465213) is 3-[[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]phenyl]-hydroxymethyl]amino]methyl]-6-methyl-4-propyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]phenyl]-hydroxymethyl]amino]methyl]-6-methyl-4-propyl-1H-pyridin-2-one?
The canonical SMILES for 3-[[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]phenyl]-hydroxymethyl]amino]methyl]-6-methyl-4-propyl-1H-pyridin-2-one is CCCc1cc(C)[nH]c(=O)c1CNC(O)c1cc(-c2ccc(N(C)C3CCN(C)CC3)nc2)cc(N(CC)C2CCOCC2)c1C.
What is the InChIKey of 3-[[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]phenyl]-hydroxymethyl]amino]methyl]-6-methyl-4-propyl-1H-pyridin-2-one?
The InChIKey is MOLOLOXPAYGYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N6O3/c1-7-9-27-20-25(3)40-37(45)33(27)24-39-36(44)32-21-29(22-34(26(32)4)43(8-2)31-14-18-46-19-15-31)28-10-11-35(38-23-28)42(6)30-12-16-41(5)17-13-30/h10-11,20-23,30-31,36,39,44H,7-9,12-19,24H2,1-6H3,(H,40,45).
What are the key properties of 3-[[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]phenyl]-hydroxymethyl]amino]methyl]-6-methyl-4-propyl-1H-pyridin-2-one?
3-[[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]phenyl]-hydroxymethyl]amino]methyl]-6-methyl-4-propyl-1H-pyridin-2-one has a molecular weight of 630.88 g/mol, XLogP of 5.32, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]phenyl]-hydroxymethyl]amino]methyl]-6-methyl-4-propyl-1H-pyridin-2-one is sourced from PubChem (CID 71465213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).