N-methyl-N-[(2S)-6-[(oxan-4-ylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-propoxypyridine-2-carboxamide

C27H37N3O3 — CID 58054852

IUPACN-methyl-N-[(2S)-6-[(oxan-4-ylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-propoxypyridine-2-carboxamide
SMILESCCCOc1ccc(C(=O)N(C)[C@H]2CCc3cc(CNCC4CCOCC4)ccc3C2)nc1
InChIInChI=1S/C27H37N3O3/c1-3-12-33-25-8-9-26(29-19-25)27(31)30(2)24-7-6-22-15-21(4-5-23(22)16-24)18-28-17-20-10-13-32-14-11-20/h4-5,8-9,15,19-20,24,28H,3,6-7,10-14,16-18H2,1-2H3/t24-/m0/s1
InChIKeyKTMKYJZHXLFOJR-DEOSSOPVSA-N
MW451.61 g/mol
LogP4.02
Rot. Bonds9

About N-methyl-N-[(2S)-6-[(oxan-4-ylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-propoxypyridine-2-carboxamide

N-methyl-N-[(2S)-6-[(oxan-4-ylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-propoxypyridine-2-carboxamide (PubChem CID 58054852) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is N-methyl-N-[(2S)-6-[(oxan-4-ylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-propoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(2S)-6-[(oxan-4-ylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-propoxypyridine-2-carboxamide
PubChem CID58054852
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC NameN-methyl-N-[(2S)-6-[(oxan-4-ylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-propoxypyridine-2-carboxamide
SMILESCCCOc1ccc(C(=O)N(C)[C@H]2CCc3cc(CNCC4CCOCC4)ccc3C2)nc1
InChIInChI=1S/C27H37N3O3/c1-3-12-33-25-8-9-26(29-19-25)27(31)30(2)24-7-6-22-15-21(4-5-23(22)16-24)18-28-17-20-10-13-32-14-11-20/h4-5,8-9,15,19-20,24,28H,3,6-7,10-14,16-18H2,1-2H3/t24-/m0/s1
InChIKeyKTMKYJZHXLFOJR-DEOSSOPVSA-N
XLogP4.02
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2S)-6-[(oxan-4-ylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-propoxypyridine-2-carboxamide?
The IUPAC name of N-methyl-N-[(2S)-6-[(oxan-4-ylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-propoxypyridine-2-carboxamide (CID 58054852) is N-methyl-N-[(2S)-6-[(oxan-4-ylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-propoxypyridine-2-carboxamide.
What is the SMILES notation for N-methyl-N-[(2S)-6-[(oxan-4-ylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-propoxypyridine-2-carboxamide?
The canonical SMILES for N-methyl-N-[(2S)-6-[(oxan-4-ylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-propoxypyridine-2-carboxamide is CCCOc1ccc(C(=O)N(C)[C@H]2CCc3cc(CNCC4CCOCC4)ccc3C2)nc1.
What is the InChIKey of N-methyl-N-[(2S)-6-[(oxan-4-ylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-propoxypyridine-2-carboxamide?
The InChIKey is KTMKYJZHXLFOJR-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-3-12-33-25-8-9-26(29-19-25)27(31)30(2)24-7-6-22-15-21(4-5-23(22)16-24)18-28-17-20-10-13-32-14-11-20/h4-5,8-9,15,19-20,24,28H,3,6-7,10-14,16-18H2,1-2H3/t24-/m0/s1.
What are the key properties of N-methyl-N-[(2S)-6-[(oxan-4-ylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-propoxypyridine-2-carboxamide?
N-methyl-N-[(2S)-6-[(oxan-4-ylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-propoxypyridine-2-carboxamide has a molecular weight of 451.61 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2S)-6-[(oxan-4-ylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-propoxypyridine-2-carboxamide is sourced from PubChem (CID 58054852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).