8-[(3S,4S)-3-ethyl-4-(3-propan-2-ylphenoxy)piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C26H30N4O2 — CID 171904277

IUPAC8-[(3S,4S)-3-ethyl-4-(3-propan-2-ylphenoxy)piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC[C@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)CC[C@@H]1Oc1cccc(C(C)C)c1
InChIInChI=1S/C26H30N4O2/c1-5-18-16-30(12-11-24(18)32-21-8-6-7-19(13-21)17(2)3)23-14-25(31)29(4)22-10-9-20(15-27)28-26(22)23/h6-10,13-14,17-18,24H,5,11-12,16H2,1-4H3/t18-,24-/m0/s1
InChIKeyHMVKUVFHGHWKFF-UUOWRZLLSA-N
MW430.55 g/mol
LogP4.61
Rot. Bonds5

About 8-[(3S,4S)-3-ethyl-4-(3-propan-2-ylphenoxy)piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(3S,4S)-3-ethyl-4-(3-propan-2-ylphenoxy)piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 171904277) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 8-[(3S,4S)-3-ethyl-4-(3-propan-2-ylphenoxy)piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(3S,4S)-3-ethyl-4-(3-propan-2-ylphenoxy)piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID171904277
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name8-[(3S,4S)-3-ethyl-4-(3-propan-2-ylphenoxy)piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC[C@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)CC[C@@H]1Oc1cccc(C(C)C)c1
InChIInChI=1S/C26H30N4O2/c1-5-18-16-30(12-11-24(18)32-21-8-6-7-19(13-21)17(2)3)23-14-25(31)29(4)22-10-9-20(15-27)28-26(22)23/h6-10,13-14,17-18,24H,5,11-12,16H2,1-4H3/t18-,24-/m0/s1
InChIKeyHMVKUVFHGHWKFF-UUOWRZLLSA-N
XLogP4.61
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(3S,4S)-3-ethyl-4-(3-propan-2-ylphenoxy)piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(3S,4S)-3-ethyl-4-(3-propan-2-ylphenoxy)piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 171904277) is 8-[(3S,4S)-3-ethyl-4-(3-propan-2-ylphenoxy)piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(3S,4S)-3-ethyl-4-(3-propan-2-ylphenoxy)piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(3S,4S)-3-ethyl-4-(3-propan-2-ylphenoxy)piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CC[C@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)CC[C@@H]1Oc1cccc(C(C)C)c1.
What is the InChIKey of 8-[(3S,4S)-3-ethyl-4-(3-propan-2-ylphenoxy)piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is HMVKUVFHGHWKFF-UUOWRZLLSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-5-18-16-30(12-11-24(18)32-21-8-6-7-19(13-21)17(2)3)23-14-25(31)29(4)22-10-9-20(15-27)28-26(22)23/h6-10,13-14,17-18,24H,5,11-12,16H2,1-4H3/t18-,24-/m0/s1.
What are the key properties of 8-[(3S,4S)-3-ethyl-4-(3-propan-2-ylphenoxy)piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(3S,4S)-3-ethyl-4-(3-propan-2-ylphenoxy)piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 430.55 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S,4S)-3-ethyl-4-(3-propan-2-ylphenoxy)piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 171904277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).